(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile

C12H8N2OS — CID 88887795

IUPAC(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
SMILESN#C/C(=C1/C=CS/C1=N\O)c1ccccc1
InChIInChI=1S/C12H8N2OS/c13-8-11(9-4-2-1-3-5-9)10-6-7-16-12(10)14-15/h1-7,15H/b11-10+,14-12-
InChIKeyGEJDXIWXAVJZGZ-SEBJLUHNSA-N
MW228.28 g/mol
LogP3.01
Rot. Bonds1

About (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile

(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile (PubChem CID 88887795) has the molecular formula C12H8N2OS and a molecular weight of 228.28 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
PubChem CID88887795
Molecular FormulaC12H8N2OS
Molecular Weight228.28 g/mol
Exact Mass228.04
IUPAC Name(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile
SMILESN#C/C(=C1/C=CS/C1=N\O)c1ccccc1
InChIInChI=1S/C12H8N2OS/c13-8-11(9-4-2-1-3-5-9)10-6-7-16-12(10)14-15/h1-7,15H/b11-10+,14-12-
InChIKeyGEJDXIWXAVJZGZ-SEBJLUHNSA-N
XLogP3.01
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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

[[(3E)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 122599444
(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
CID 144815491
[(Z)-[(3Z)-3-[(2-chlorosulfanylphenyl)-cyanomethylidene]thiophen-2-ylidene]amino] methanesulfonate
CID 170234009
(2Z)-2-[(4Z)-3-ethyl-4-hydroxyiminocyclohexa-2,5-dien-1-ylidene]-2-phenylacetonitrile
CID 59386298
(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
CID 136857277
[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
CID 121406108
(2Z)-2-[(4Z)-4-hydroxyiminonaphthalen-1-ylidene]-2-(4-methoxyphenyl)acetonitrile
CID 6514025
(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 84819208
(2E)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 15731536
(2E)-2-(3-hydroxy-4-oxonaphthalen-1-ylidene)-2-phenylacetonitrile
CID 46944529
N-(benzhydrylideneamino)benzenecarboximidoyl cyanide
CID 165353120
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-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile?
The IUPAC name of (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile (CID 88887795) is (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile?
The canonical SMILES for (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile is N#C/C(=C1/C=CS/C1=N\O)c1ccccc1.
What is the InChIKey of (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile?
The InChIKey is GEJDXIWXAVJZGZ-SEBJLUHNSA-N. The full InChI is InChI=1S/C12H8N2OS/c13-8-11(9-4-2-1-3-5-9)10-6-7-16-12(10)14-15/h1-7,15H/b11-10+,14-12-.
What are the key properties of (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile?
(2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile has a molecular weight of 228.28 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2Z)-2-hydroxyiminothiophen-3-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 88887795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).