(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile

C15H10Cl2N2O — CID 99116643

IUPAC(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
SMILESCC1=C/C(=C(/C#N)c2ccc(Cl)cc2)C(Cl)=C/C1=N/O
InChIInChI=1S/C15H10Cl2N2O/c1-9-6-12(14(17)7-15(9)19-20)13(8-18)10-2-4-11(16)5-3-10/h2-7,20H,1H3/b13-12+,19-15-
InChIKeyBYRQMRDYXFADRJ-JFNIHZHXSA-N
MW305.16 g/mol
LogP4.53
Rot. Bonds1

About (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile

(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile (PubChem CID 99116643) has the molecular formula C15H10Cl2N2O and a molecular weight of 305.16 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
PubChem CID99116643
Molecular FormulaC15H10Cl2N2O
Molecular Weight305.16 g/mol
Exact Mass304.02
IUPAC Name(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
SMILESCC1=C/C(=C(/C#N)c2ccc(Cl)cc2)C(Cl)=C/C1=N/O
InChIInChI=1S/C15H10Cl2N2O/c1-9-6-12(14(17)7-15(9)19-20)13(8-18)10-2-4-11(16)5-3-10/h2-7,20H,1H3/b13-12+,19-15-
InChIKeyBYRQMRDYXFADRJ-JFNIHZHXSA-N
XLogP4.53
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.53
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'}

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Related Compounds

2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
CID 3831561
2-(2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile
CID 165340892
(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile
CID 134086959
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 5361979
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
(2Z)-2-[(4Z)-5-bromo-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-naphthalen-1-ylacetonitrile
CID 6160888
(2Z)-2-(4-chlorophenyl)-2-(1-methylpyrrolidin-2-ylidene)acetonitrile
CID 70576080
(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
CID 59386298
(1E)-4-chloro-N-[(E)-[(4-chlorophenyl)-cyanomethylidene]amino]benzenecarboximidoyl cyanide
CID 6512564
[[4-[(4-chlorophenyl)-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 19594070
(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate
CID 6281337

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile (CID 99116643) is (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile is CC1=C/C(=C(/C#N)c2ccc(Cl)cc2)C(Cl)=C/C1=N/O.
What is the InChIKey of (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is BYRQMRDYXFADRJ-JFNIHZHXSA-N. The full InChI is InChI=1S/C15H10Cl2N2O/c1-9-6-12(14(17)7-15(9)19-20)13(8-18)10-2-4-11(16)5-3-10/h2-7,20H,1H3/b13-12+,19-15-.
What are the key properties of (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile?
(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 305.16 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 99116643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).