3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile

C14H10N2O — CID 170854637

IUPAC3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile
SMILESN#Cc1cccc(C(=NO)c2ccccc2)c1
InChIInChI=1S/C14H10N2O/c15-10-11-5-4-8-13(9-11)14(16-17)12-6-2-1-3-7-12/h1-9,17H
InChIKeyOCJQZYFDGQXFOV-UHFFFAOYSA-N
MW222.25 g/mol
LogP2.78
Rot. Bonds2

About 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile

3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile (PubChem CID 170854637) has the molecular formula C14H10N2O and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile.

Molecular Properties

Compound Name3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile
PubChem CID170854637
Molecular FormulaC14H10N2O
Molecular Weight222.25 g/mol
Exact Mass222.08
IUPAC Name3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile
SMILESN#Cc1cccc(C(=NO)c2ccccc2)c1
InChIInChI=1S/C14H10N2O/c15-10-11-5-4-8-13(9-11)14(16-17)12-6-2-1-3-7-12/h1-9,17H
InChIKeyOCJQZYFDGQXFOV-UHFFFAOYSA-N
XLogP2.78
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile?
The IUPAC name of 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile (CID 170854637) is 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile.
What is the SMILES notation for 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile?
The canonical SMILES for 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile is N#Cc1cccc(C(=NO)c2ccccc2)c1.
What is the InChIKey of 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile?
The InChIKey is OCJQZYFDGQXFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O/c15-10-11-5-4-8-13(9-11)14(16-17)12-6-2-1-3-7-12/h1-9,17H.
What are the key properties of 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile?
3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile has a molecular weight of 222.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-hydroxy-C-phenylcarbonimidoyl)benzonitrile is sourced from PubChem (CID 170854637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).