4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide

C17H12ClN5O4 — CID 108852361

IUPAC4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN5O4/c18-14-6-5-13(7-15(14)23(26)27)22-17(25)11(8-19)9-21-16(24)10-1-3-12(20)4-2-10/h1-7,9H,20H2,(H,21,24)(H,22,25)/b11-9-
InChIKeyJWLGSYITZLQBML-LUAWRHEFSA-N
MW385.77 g/mol
LogP2.61
Rot. Bonds5

About 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide

4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide (PubChem CID 108852361) has the molecular formula C17H12ClN5O4 and a molecular weight of 385.77 g/mol. Its IUPAC name is 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
PubChem CID108852361
Molecular FormulaC17H12ClN5O4
Molecular Weight385.77 g/mol
Exact Mass385.06
IUPAC Name4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
SMILESN#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN5O4/c18-14-6-5-13(7-15(14)23(26)27)22-17(25)11(8-19)9-21-16(24)10-1-3-12(20)4-2-10/h1-7,9H,20H2,(H,21,24)(H,22,25)/b11-9-
InChIKeyJWLGSYITZLQBML-LUAWRHEFSA-N
XLogP2.61
TPSA151.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108859073
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
4-[[(Z)-3-[(4-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823379
4-amino-N-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]benzamide
CID 108820768
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide (CID 108852361) is 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide is N#C/C(=C/NC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
The InChIKey is JWLGSYITZLQBML-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H12ClN5O4/c18-14-6-5-13(7-15(14)23(26)27)22-17(25)11(8-19)9-21-16(24)10-1-3-12(20)4-2-10/h1-7,9H,20H2,(H,21,24)(H,22,25)/b11-9-.
What are the key properties of 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide?
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide has a molecular weight of 385.77 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 108852361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).