2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile

C15H12N2O — CID 19594064

IUPAC2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)=C2C=CC(=NO)C=C2)c1
InChIInChI=1S/C15H12N2O/c1-11-3-2-4-13(9-11)15(10-16)12-5-7-14(17-18)8-6-12/h2-9,18H,1H3/b15-12-,17-14+
InChIKeyLZSBIDHERVOFDC-JMKVMCQXSA-N
MW236.27 g/mol
LogP3.23
Rot. Bonds1

About 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile

2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile (PubChem CID 19594064) has the molecular formula C15H12N2O and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile
PubChem CID19594064
Molecular FormulaC15H12N2O
Molecular Weight236.27 g/mol
Exact Mass236.09
IUPAC Name2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile
SMILESCc1cccc(C(C#N)=C2C=CC(=NO)C=C2)c1
InChIInChI=1S/C15H12N2O/c1-11-3-2-4-13(9-11)15(10-16)12-5-7-14(17-18)8-6-12/h2-9,18H,1H3/b15-12-,17-14+
InChIKeyLZSBIDHERVOFDC-JMKVMCQXSA-N
XLogP3.23
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.23
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

4-(Hydroxyimino)-1-phenylcyclohexanecarbonitrile
CID 562542
(3E)-2-(hydroxyimino)-4-phenylbut-3-ene
CID 5324273
2-(Hydroxyimino)-2-phenylacetonitrile
CID 69998
2-(3-Chloro-4-hydroxyimino-cyclohexa-2,5-dien-1-ylidene)-2-phenyl-acetonitrile
CID 346831
4-Phenylbutenone oxime
CID 5324274
2-(4-(Hydroxyimino)cyclohexa-2,5-dien-1-ylidene)-2-phenylacetonitrile
CID 346833
Methylphenyl glyoxime
CID 135434846
1-Propanone, 2-methyl-1-phenyl-, oxime
CID 264231
sodium (Z)-N-oxidobenzenecarboximidoyl cyanide
CID 23690115
(NE)-N-[(3-methylphenyl)-phenylmethylidene]hydroxylamine
CID 44317712
2-Hydroxyimino-2-phenylacetonitrile
CID 5464219
(Hydroxyimino)(phenyl)acetonitrile
CID 5709518

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile (CID 19594064) is 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile is Cc1cccc(C(C#N)=C2C=CC(=NO)C=C2)c1.
What is the InChIKey of 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile?
The InChIKey is LZSBIDHERVOFDC-JMKVMCQXSA-N. The full InChI is InChI=1S/C15H12N2O/c1-11-3-2-4-13(9-11)15(10-16)12-5-7-14(17-18)8-6-12/h2-9,18H,1H3/b15-12-,17-14+.
What are the key properties of 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile?
2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile has a molecular weight of 236.27 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile is sourced from PubChem (CID 19594064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).