(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide

C16H11ClN4O3 — CID 108860649

IUPAC(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4O3/c17-12-5-7-13(8-6-12)20-16(22)11(9-18)10-19-14-3-1-2-4-15(14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyDLDCLSPEQSLAGI-KHPPLWFESA-N
MW342.74 g/mol
LogP3.71
Rot. Bonds5

About (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide

(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide (PubChem CID 108860649) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
PubChem CID108860649
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4O3/c17-12-5-7-13(8-6-12)20-16(22)11(9-18)10-19-14-3-1-2-4-15(14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-
InChIKeyDLDCLSPEQSLAGI-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'}

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Related Compounds

(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-3-(2-chloroanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852885
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1355038
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide (CID 108860649) is (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
The InChIKey is DLDCLSPEQSLAGI-KHPPLWFESA-N. The full InChI is InChI=1S/C16H11ClN4O3/c17-12-5-7-13(8-6-12)20-16(22)11(9-18)10-19-14-3-1-2-4-15(14)21(23)24/h1-8,10,19H,(H,20,22)/b11-10-.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide?
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)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)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108860649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).