(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile

C16H14N2O — CID 59386298

IUPAC(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
SMILESCCC1=C/C(=C(\C#N)c2ccccc2)C=C/C1=N/O
InChIInChI=1S/C16H14N2O/c1-2-12-10-14(8-9-16(12)18-19)15(11-17)13-6-4-3-5-7-13/h3-10,19H,2H2,1H3/b15-14+,18-16-
InChIKeyMXZAZIXUHXOJJK-HHKVLAKUSA-N
MW250.30 g/mol
LogP3.70
Rot. Bonds2

About (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile

(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile (PubChem CID 59386298) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
PubChem CID59386298
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
SMILESCCC1=C/C(=C(\C#N)c2ccccc2)C=C/C1=N/O
InChIInChI=1S/C16H14N2O/c1-2-12-10-14(8-9-16(12)18-19)15(11-17)13-6-4-3-5-7-13/h3-10,19H,2H2,1H3/b15-14+,18-16-
InChIKeyMXZAZIXUHXOJJK-HHKVLAKUSA-N
XLogP3.70
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.70
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

[(E)-[(4Z)-4-[cyano(phenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]amino] acetate
CID 6281337
(2Z)-2-[(4Z)-3-chloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 5361979
2-(4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(3-methylphenyl)acetonitrile
CID 19594064
(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
CID 88887795
(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
2-(2-chloro-4-hydroxyimino-3-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile
CID 165340892
(2Z)-2-[(4Z)-2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene]-2-(4-chlorophenyl)acetonitrile
CID 99116643
(2E)-2-[(5E)-6-methoxy-5-methoxyimino-2-pyridinylidene]-2-phenylacetonitrile
CID 118594931
(1Z)-N-[(Z)-[chloro(phenyl)methylidene]amino]ethanimidoyl cyanide
CID 135051948
[[2,5-dichloro-4-[cyano(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] methanesulfonate
CID 54454802
(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
CID 136857277
2-(2,5-dichloro-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene)-2-(4-methylphenyl)acetonitrile
CID 3831561

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile?
The IUPAC name of (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile (CID 59386298) is (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile?
The canonical SMILES for (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile is CCC1=C/C(=C(\C#N)c2ccccc2)C=C/C1=N/O.
What is the InChIKey of (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile?
The InChIKey is MXZAZIXUHXOJJK-HHKVLAKUSA-N. The full InChI is InChI=1S/C16H14N2O/c1-2-12-10-14(8-9-16(12)18-19)15(11-17)13-6-4-3-5-7-13/h3-10,19H,2H2,1H3/b15-14+,18-16-.
What are the key properties of (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile?
(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 59386298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).