Ethyl 4-(cyclohexylamino)-3-nitrobenzoate

HCID 5298559CAS 87815-77-8

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Basic information

Standard SMILES: CCOC(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIKey: PALYDABJRIWMKF-UHFFFAOYSA-N
Molecular formula: C15H20N2O4
Average molar mass: 292.33 g/mol
Monoisotopic mass: 292.14230712

Names & identifiers

Preferred name: Ethyl 4-(cyclohexylamino)-3-nitrobenzoate
IUPAC: ethyl 4-(cyclohexylamino)-3-nitrobenzoate
English name: 4-(cyclohexylamino)-3-nitro-benzoic acid ethyl ester
Molecular formula: C15H20N2O4
Molecular weight: 292.34

Names & synonyms

ethyl 4-(cyclohexylamino)-3-nitrobenzoate87815-77-8DTXSID30415406RefChem:343761DTXCID20366256Benzoic acid, 4-(cyclohexylamino)-3-nitro-, ethyl esterMFCD06016735ethyl 4-(cyclohexylamino)-3-nitro-benzoate4-(cyclohexylamino)-3-nitro-benzoic acid ethyl esterSCHEMBL2027705CHEMBL3633557PALYDABJRIWMKF-UHFFFAOYSA-N

Show more names

4-(cyclohexylamino)-3-nitrobenzoic acid ethyl ester

ALBB-024144STK664731AKOS003395331SB82134ethyl4-(cyclohexylamino)-3-nitrobenzoateAS-42393DB-319438ST4120180

Database identifiers

CAS: 87815-77-8
PubChem CID: 5298559
DTXSID: DTXSID30415406
ChEMBL: CHEMBL3633557

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 84.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 363

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338