2-chloro-4-(hydroxyiminomethyl)benzonitrile

C8H5ClN2O — CID 73410963

IUPAC2-chloro-4-(hydroxyiminomethyl)benzonitrile
SMILESN#Cc1ccc(C=NO)cc1Cl
InChIInChI=1S/C8H5ClN2O/c9-8-3-6(5-11-12)1-2-7(8)4-10/h1-3,5,12H
InChIKeyGHPVNRZTGWYQKS-UHFFFAOYSA-N
MW180.59 g/mol
LogP2.02
Rot. Bonds1

About 2-chloro-4-(hydroxyiminomethyl)benzonitrile

2-chloro-4-(hydroxyiminomethyl)benzonitrile (PubChem CID 73410963) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 2-chloro-4-(hydroxyiminomethyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(hydroxyiminomethyl)benzonitrile
PubChem CID73410963
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name2-chloro-4-(hydroxyiminomethyl)benzonitrile
SMILESN#Cc1ccc(C=NO)cc1Cl
InChIInChI=1S/C8H5ClN2O/c9-8-3-6(5-11-12)1-2-7(8)4-10/h1-3,5,12H
InChIKeyGHPVNRZTGWYQKS-UHFFFAOYSA-N
XLogP2.02
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 52.02
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 2-chloro-4-(hydroxyiminomethyl)benzonitrile?
The IUPAC name of 2-chloro-4-(hydroxyiminomethyl)benzonitrile (CID 73410963) is 2-chloro-4-(hydroxyiminomethyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(hydroxyiminomethyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(hydroxyiminomethyl)benzonitrile is N#Cc1ccc(C=NO)cc1Cl.
What is the InChIKey of 2-chloro-4-(hydroxyiminomethyl)benzonitrile?
The InChIKey is GHPVNRZTGWYQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-8-3-6(5-11-12)1-2-7(8)4-10/h1-3,5,12H.
What are the key properties of 2-chloro-4-(hydroxyiminomethyl)benzonitrile?
2-chloro-4-(hydroxyiminomethyl)benzonitrile has a molecular weight of 180.59 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(hydroxyiminomethyl)benzonitrile is sourced from PubChem (CID 73410963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).