(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide

C16H12ClN3O — CID 5410483

IUPAC(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
SMILESCc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2Cl)cc1
InChIInChI=1S/C16H12ClN3O/c1-11-6-8-12(9-7-11)16(21)15(10-18)20-19-14-5-3-2-4-13(14)17/h2-9,19H,1H3/b20-15+
InChIKeyHQEKESYRVDAIDE-HMMYKYKNSA-N
MW297.75 g/mol
LogP3.82
Rot. Bonds4

About (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide

(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide (PubChem CID 5410483) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
PubChem CID5410483
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
SMILESCc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2Cl)cc1
InChIInChI=1S/C16H12ClN3O/c1-11-6-8-12(9-7-11)16(21)15(10-18)20-19-14-5-3-2-4-13(14)17/h2-9,19H,1H3/b20-15+
InChIKeyHQEKESYRVDAIDE-HMMYKYKNSA-N
XLogP3.82
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
(1E)-2-(4-chlorophenyl)-N-(2,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 6309546
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide
CID 177341576
N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 830587
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
(1E)-2-(4-chlorophenyl)-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethanimidoyl cyanide
CID 5441374
N-(3-chloro-4-fluoroanilino)-2-(4-chlorophenyl)-2-oxoethanimidoyl cyanide
CID 587095
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide
CID 1104597
4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
CID 154860919

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide (CID 5410483) is (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide is Cc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2Cl)cc1.
What is the InChIKey of (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide?
The InChIKey is HQEKESYRVDAIDE-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-11-6-8-12(9-7-11)16(21)15(10-18)20-19-14-5-3-2-4-13(14)17/h2-9,19H,1H3/b20-15+.
What are the key properties of (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide?
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide has a molecular weight of 297.75 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 5410483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).