(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C16H11ClN4O3 — CID 108853355

IUPAC(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O3/c17-12-3-1-4-13(7-12)19-10-11(9-18)16(22)20-14-5-2-6-15(8-14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyXCYIVQDERVIGPT-KHPPLWFESA-N
MW342.74 g/mol
LogP3.71
Rot. Bonds5

About (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853355) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853355
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN4O3/c17-12-3-1-4-13(7-12)19-10-11(9-18)16(22)20-14-5-2-6-15(8-14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyXCYIVQDERVIGPT-KHPPLWFESA-N
XLogP3.71
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.71
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-chloroanilino)-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)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853590
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-3-(3-chloro-4-fluoroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860528
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 108853355) is (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1cccc(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XCYIVQDERVIGPT-KHPPLWFESA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-12-3-1-4-13(7-12)19-10-11(9-18)16(22)20-14-5-2-6-15(8-14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-.
What are the key properties of (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 342.74 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).