4-[chloro(nitroso)methyl]benzonitrile

C8H5ClN2O — CID 90812948

IUPAC4-[chloro(nitroso)methyl]benzonitrile
SMILESN#Cc1ccc(C(Cl)N=O)cc1
InChIInChI=1S/C8H5ClN2O/c9-8(11-12)7-3-1-6(5-10)2-4-7/h1-4,8H
InChIKeyDZNNRJWJBIUZPY-UHFFFAOYSA-N
MW180.59 g/mol
LogP2.56
Rot. Bonds2

About 4-[chloro(nitroso)methyl]benzonitrile

4-[chloro(nitroso)methyl]benzonitrile (PubChem CID 90812948) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 4-[chloro(nitroso)methyl]benzonitrile.

Molecular Properties

Compound Name4-[chloro(nitroso)methyl]benzonitrile
PubChem CID90812948
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name4-[chloro(nitroso)methyl]benzonitrile
SMILESN#Cc1ccc(C(Cl)N=O)cc1
InChIInChI=1S/C8H5ClN2O/c9-8(11-12)7-3-1-6(5-10)2-4-7/h1-4,8H
InChIKeyDZNNRJWJBIUZPY-UHFFFAOYSA-N
XLogP2.56
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(nitroso)methyl]benzonitrile?
The IUPAC name of 4-[chloro(nitroso)methyl]benzonitrile (CID 90812948) is 4-[chloro(nitroso)methyl]benzonitrile.
What is the SMILES notation for 4-[chloro(nitroso)methyl]benzonitrile?
The canonical SMILES for 4-[chloro(nitroso)methyl]benzonitrile is N#Cc1ccc(C(Cl)N=O)cc1.
What is the InChIKey of 4-[chloro(nitroso)methyl]benzonitrile?
The InChIKey is DZNNRJWJBIUZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-8(11-12)7-3-1-6(5-10)2-4-7/h1-4,8H.
What are the key properties of 4-[chloro(nitroso)methyl]benzonitrile?
4-[chloro(nitroso)methyl]benzonitrile has a molecular weight of 180.59 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(nitroso)methyl]benzonitrile is sourced from PubChem (CID 90812948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).