(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile

C9H6N2O2 — CID 84819208

IUPAC(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
SMILESN#C/C(=N/O)C(=O)c1ccccc1
InChIInChI=1S/C9H6N2O2/c10-6-8(11-13)9(12)7-4-2-1-3-5-7/h1-5,13H/b11-8-
InChIKeyUYHIABRJWZMTSW-FLIBITNWSA-N
MW174.16 g/mol
LogP1.22
Rot. Bonds2

About (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile

(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile (PubChem CID 84819208) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
PubChem CID84819208
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
SMILESN#C/C(=N/O)C(=O)c1ccccc1
InChIInChI=1S/C9H6N2O2/c10-6-8(11-13)9(12)7-4-2-1-3-5-7/h1-5,13H/b11-8-
InChIKeyUYHIABRJWZMTSW-FLIBITNWSA-N
XLogP1.22
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

(2E)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 15731536
(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
CID 136857277
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile?
The IUPAC name of (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile (CID 84819208) is (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile is N#C/C(=N/O)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile?
The InChIKey is UYHIABRJWZMTSW-FLIBITNWSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-6-8(11-13)9(12)7-4-2-1-3-5-7/h1-5,13H/b11-8-.
What are the key properties of (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile?
(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile has a molecular weight of 174.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 84819208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).