(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide

C17H14BrN3O — CID 177341576

IUPAC(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide
SMILESCc1cccc(N/N=C(\C#N)C(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H14BrN3O/c1-11-4-3-5-15(12(11)2)20-21-16(10-19)17(22)13-6-8-14(18)9-7-13/h3-9,20H,1-2H3/b21-16+
InChIKeyZWKCTOFXIMNZIA-LTGZKZEYSA-N
MW356.22 g/mol
LogP4.24
Rot. Bonds4

About (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide

(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide (PubChem CID 177341576) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide
PubChem CID177341576
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide
SMILESCc1cccc(N/N=C(\C#N)C(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H14BrN3O/c1-11-4-3-5-15(12(11)2)20-21-16(10-19)17(22)13-6-8-14(18)9-7-13/h3-9,20H,1-2H3/b21-16+
InChIKeyZWKCTOFXIMNZIA-LTGZKZEYSA-N
XLogP4.24
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.24
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

N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride
CID 146061297
(1E)-N-(2-chloroanilino)-2-(4-methylphenyl)-2-oxoethanimidoyl cyanide
CID 5410483
(1E)-2-(2-chlorophenyl)-N-(2-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410477
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
N-(2,6-dichloroanilino)-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 830587
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273
N-(4-bromophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953863
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-2-(4-phenylphenyl)ethanimidoyl cyanide
CID 1104597

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide (CID 177341576) is (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide is Cc1cccc(N/N=C(\C#N)C(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is ZWKCTOFXIMNZIA-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-11-4-3-5-15(12(11)2)20-21-16(10-19)17(22)13-6-8-14(18)9-7-13/h3-9,20H,1-2H3/b21-16+.
What are the key properties of (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 356.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 177341576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).