4-((1-Ethyl-3-hydroxypropyl)amino)-2-methyl-3,5-dinitrobenzoic acid

HCID 3080366

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Basic information

CAS: 127971-56-6
Standard SMILES: CCC(CCO)Nc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1[N+](=O)[O-]
InChIKey: MNGRYYVAHATKGZ-UHFFFAOYSA-N
Molecular formula: C13H17N3O7
Average molar mass: 327.29 g/mol
Monoisotopic mass: 327.10664989

Names & identifiers

Preferred name: 4-((1-Ethyl-3-hydroxypropyl)amino)-2-methyl-3,5-dinitrobenzoic acid
IUPAC: 4-(1-hydroxypentan-3-ylamino)-2-methyl-3,5-dinitrobenzoic acid

Names & synonyms

127971-56-6RefChem:10696234-((1-Ethyl-3-hydroxypropyl)amino)-2-methyl-3,5-dinitrobenzoic acid3,5-Dinitro-4-((1-ethyl-3-hydroxypropyl)amino)-2-methylbenzoic acidBenzoic acid, 3,5-dinitro-4-((1-ethyl-3-hydroxypropyl)amino)-2-methyl-DTXSID109260454-[(1-HYDROXYPENTAN-3-YL)AMINO]-2-METHYL-3,5-DINITROBENZOIC ACID

Database identifiers

CAS: 127971-56-6
PubChem CID: 3080366
DTXSID: DTXSID10926045

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 161 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 448

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