Basic information
- CAS
100214-79-7- Standard SMILES
O=[N+]([O-])c1cnc[nH]1- InChIKey
VYDWQPKRHOGLPA-UHFFFAOYSA-N- Molecular formula
- C3H3N3O2
- Average molar mass
- 113.08 g/mol
- Monoisotopic mass
- 113.02252634
Overview
5-nitroimidazole is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.
Names & identifiers
- Preferred name
- 4-Nitroimidazole
- IUPAC
- 5-nitro-1H-imidazole
- English name
- 4-nitro-3H-imidazole
- Molecular formula
- C3H3N3O2
- Molecular weight
- 0
Names & synonyms
4-Nitroimidazole3034-38-65-Nitro-1H-imidazole5-Nitroimidazole1H-Imidazole, 4-nitro-1H-Imidazole, 5-nitro-Imidazole, 4-nitro-Y8U32AZ5O7NSC-50359DTXSID9062803CHEBI:64635RefChem:525957
Show more names
CL 205086 (9CI)
DTXCID0038174221-224-74-NITRO-1H-IMIDAZOLE100214-79-74(5)-Nitroimidazole4-nitro-3H-imidazoleMETRONIDAZOLE EP IMPURITY B1H-4-Nitroimidazole
Database identifiers
- CAS
100214-79-7、3034-38-6- PubChem CID
- 18208
- DTXSID
DTXSID9062803- ChEMBL
CHEMBL135599- ChEBI
CHEBI:64635- UNII
- Y8U32AZ5O7
- EC Number
- 221-224-7
- Nikkaji
- J2.169E
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 99.2
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP-0.11
Ionization Efficiency
Positive
2.48
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 89 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-nitroimidazole (EC: 221-224-7)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Imidazole, 5-nitro-: ACTIVE
Suppliers100 total
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Additional notes
DefinitionChEBI: A C-nitro compound that is imidazole bearing a nitro substituent at position 5.
Related reactions
3 records
Compound notes
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