Basic information
- CAS
743444-31-7- Standard SMILES
CCCCn1c(C)cc(/C=C(\C#N)C(=O)O)c1C- InChIKey
YMSKSICYXFGCLY-MDWZMJQESA-N- Molecular formula
- C14H18N2O2
- Average molar mass
- 246.3 g/mol
- Monoisotopic mass
- 246.13682782
Names & identifiers
- Preferred name
- 3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoprop-2-enoic acid
- IUPAC
- (E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoic acid
Names & synonyms
743444-31-73-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoprop-2-enoic acidRefChem:489448980-229-9(2E)-3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoacrylic acid(E)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoic acidMLS000394848CHEMBL1547371HMS1787J07HMS2525G19SMR000242955CS-0221251
Show more names
EN300-08697G36082SR-01000050437SR-01000050437-1Z569687663-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoacrylic acid3-(1-butyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyanoprop-2-enoicacid
Database identifiers
- CAS
743444-31-7- PubChem CID
- 2113261
- ChEMBL
CHEMBL1547371- EC Number
- 980-229-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 381
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…