3-(chloromethyl)benzonitrile

C8H6ClN — CID 522126

IUPAC3-(chloromethyl)benzonitrile
SMILESN#Cc1cccc(CCl)c1
InChIInChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKeyWRXVOTDGLNPNND-UHFFFAOYSA-N
MW151.60 g/mol
LogP2.30
Rot. Bonds1

About 3-(chloromethyl)benzonitrile

3-(chloromethyl)benzonitrile (PubChem CID 522126) has the molecular formula C8H6ClN and a molecular weight of 151.60 g/mol. Its IUPAC name is 3-(chloromethyl)benzonitrile.

Molecular Properties

Compound Name3-(chloromethyl)benzonitrile
PubChem CID522126
Molecular FormulaC8H6ClN
Molecular Weight151.60 g/mol
Exact Mass151.02
IUPAC Name3-(chloromethyl)benzonitrile
SMILESN#Cc1cccc(CCl)c1
InChIInChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKeyWRXVOTDGLNPNND-UHFFFAOYSA-N
XLogP2.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.60
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Isophthalonitrile
CID 12276
3-Tolunitrile
CID 12104
Benzene, 1,3-bis(chloromethyl)-
CID 12275
1,3-Benzenedicarbonitrile, 2-chloro-
CID 206674
Benzene-1,3,5-tricarbonitrile
CID 82587
m-Xylyl chloride
CID 12102
Benzonitrile, 2-(chloromethyl)-
CID 69152
5-Chloroisophthalonitrile
CID 22015754
ar-Vinylbenzyl chloride
CID 170249
2,2'-(1,3-Phenylenedimethylidyne)bis(propanedinitrile)
CID 28422
4-(Chloromethyl)benzonitrile
CID 70127
3-Ethenylbenzonitrile
CID 220543

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)benzonitrile?
The IUPAC name of 3-(chloromethyl)benzonitrile (CID 522126) is 3-(chloromethyl)benzonitrile.
What is the SMILES notation for 3-(chloromethyl)benzonitrile?
The canonical SMILES for 3-(chloromethyl)benzonitrile is N#Cc1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)benzonitrile?
The InChIKey is WRXVOTDGLNPNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2.
What are the key properties of 3-(chloromethyl)benzonitrile?
3-(chloromethyl)benzonitrile has a molecular weight of 151.60 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)benzonitrile is sourced from PubChem (CID 522126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).