(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile

C15H11ClN2O — CID 134086959

IUPAC(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(/C(C#N)=C2/C=C/C(=N\O)C=C2Cl)cc1
InChIInChI=1S/C15H11ClN2O/c1-10-2-4-11(5-3-10)14(9-17)13-7-6-12(18-19)8-15(13)16/h2-8,19H,1H3/b14-13-,18-12+
InChIKeyAHLZRMJKFLEOKU-NTMPRHFZSA-N
MW270.72 g/mol
LogP3.79
Rot. Bonds1

About (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile

(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile (PubChem CID 134086959) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile
PubChem CID134086959
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(/C(C#N)=C2/C=C/C(=N\O)C=C2Cl)cc1
InChIInChI=1S/C15H11ClN2O/c1-10-2-4-11(5-3-10)14(9-17)13-7-6-12(18-19)8-15(13)16/h2-8,19H,1H3/b14-13-,18-12+
InChIKeyAHLZRMJKFLEOKU-NTMPRHFZSA-N
XLogP3.79
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile 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

2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
CID 3831561
(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
CID 99116643
2-(2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile
CID 165340892
2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile
CID 19594064
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 5361979
(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
2-[2,3-bis[cyano-[4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(4-methylphenyl)acetonitrile
CID 174092533
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594070
[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 19594023
(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
CID 88887795
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile (CID 134086959) is (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile is Cc1ccc(/C(C#N)=C2/C=C/C(=N\O)C=C2Cl)cc1.
What is the InChIKey of (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile?
The InChIKey is AHLZRMJKFLEOKU-NTMPRHFZSA-N. The full InChI is InChI=1S/C15H11ClN2O/c1-10-2-4-11(5-3-10)14(9-17)13-7-6-12(18-19)8-15(13)16/h2-8,19H,1H3/b14-13-,18-12+.
What are the key properties of (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile?
(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile has a molecular weight of 270.72 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 134086959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).