(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C17H13ClN4O3 — CID 108853569

IUPAC(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O3/c18-14-4-1-3-12(7-14)10-20-11-13(9-19)17(23)21-15-5-2-6-16(8-15)22(24)25/h1-8,11,20H,10H2,(H,21,23)/b13-11-
InChIKeyZYCZYQJACBOTQA-QBFSEMIESA-N
MW356.77 g/mol
LogP3.38
Rot. Bonds6

About (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853569) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853569
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1cccc(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O3/c18-14-4-1-3-12(7-14)10-20-11-13(9-19)17(23)21-15-5-2-6-16(8-15)22(24)25/h1-8,11,20H,10H2,(H,21,23)/b13-11-
InChIKeyZYCZYQJACBOTQA-QBFSEMIESA-N
XLogP3.38
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853567
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853304
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853590
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108853939
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853467

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 108853569) is (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/NCc1cccc(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is ZYCZYQJACBOTQA-QBFSEMIESA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-14-4-1-3-12(7-14)10-20-11-13(9-19)17(23)21-15-5-2-6-16(8-15)22(24)25/h1-8,11,20H,10H2,(H,21,23)/b13-11-.
What are the key properties of (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 356.77 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).