2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile

C15H10Cl2N2O — CID 3831561

IUPAC2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2C=C(Cl)C(=NO)C=C2Cl)cc1
InChIInChI=1S/C15H10Cl2N2O/c1-9-2-4-10(5-3-9)12(8-18)11-6-14(17)15(19-20)7-13(11)16/h2-7,20H,1H3
InChIKeyGZUSKOZCTJACGT-UHFFFAOYSA-N
MW305.16 g/mol
LogP4.36
Rot. Bonds1

About 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile

2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile (PubChem CID 3831561) has the molecular formula C15H10Cl2N2O and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
PubChem CID3831561
Molecular FormulaC15H10Cl2N2O
Molecular Weight305.16 g/mol
Exact Mass304.02
IUPAC Name2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)=C2C=C(Cl)C(=NO)C=C2Cl)cc1
InChIInChI=1S/C15H10Cl2N2O/c1-9-2-4-10(5-3-9)12(8-18)11-6-14(17)15(19-20)7-13(11)16/h2-7,20H,1H3
InChIKeyGZUSKOZCTJACGT-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
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

(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
CID 99116643
(2E)-2-[(4E)-2-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methylphenyl)acetonitrile
CID 134086959
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
2-(2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile
CID 165340892
(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
(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
CID 88887795
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
CID 59386298
ethane;4-methylbenzoyl iodide
CID 142151570

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile (CID 3831561) is 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)=C2C=C(Cl)C(=NO)C=C2Cl)cc1.
What is the InChIKey of 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile?
The InChIKey is GZUSKOZCTJACGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O/c1-9-2-4-10(5-3-9)12(8-18)11-6-14(17)15(19-20)7-13(11)16/h2-7,20H,1H3.
What are the key properties of 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile?
2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile has a molecular weight of 305.16 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 3831561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).