3,4-bis(chloromethyl)benzonitrile

C9H7Cl2N — CID 154362906

IUPAC3,4-bis(chloromethyl)benzonitrile
SMILESN#Cc1ccc(CCl)c(CCl)c1
InChIInChI=1S/C9H7Cl2N/c10-4-8-2-1-7(6-12)3-9(8)5-11/h1-3H,4-5H2
InChIKeyNUHLCJJHEKOLOV-UHFFFAOYSA-N
MW200.07 g/mol
LogP3.04
Rot. Bonds2

About 3,4-bis(chloromethyl)benzonitrile

3,4-bis(chloromethyl)benzonitrile (PubChem CID 154362906) has the molecular formula C9H7Cl2N and a molecular weight of 200.07 g/mol. Its IUPAC name is 3,4-bis(chloromethyl)benzonitrile.

Molecular Properties

Compound Name3,4-bis(chloromethyl)benzonitrile
PubChem CID154362906
Molecular FormulaC9H7Cl2N
Molecular Weight200.07 g/mol
Exact Mass199.00
IUPAC Name3,4-bis(chloromethyl)benzonitrile
SMILESN#Cc1ccc(CCl)c(CCl)c1
InChIInChI=1S/C9H7Cl2N/c10-4-8-2-1-7(6-12)3-9(8)5-11/h1-3H,4-5H2
InChIKeyNUHLCJJHEKOLOV-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 53.04
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

4-(chloromethyl)-3-ethylbenzonitrile
CID 91883782
4-[3-chloro-4-(chloromethyl)phenoxy]benzonitrile
CID 114064507
4-[3,4-bis(chloromethyl)phenyl]-1,2-bis(chloromethyl)benzene
CID 151301065
3-ethyl-4-(hydroxymethyl)benzonitrile
CID 24971956
3-(chloromethyl)-5-iodo-4-methylbenzonitrile
CID 171020011
3-(chloromethyl)-4-iodo-5-methylbenzonitrile
CID 171019862
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
CID 131010229
3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
CID 10638751
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(chloromethyl)benzonitrile?
The IUPAC name of 3,4-bis(chloromethyl)benzonitrile (CID 154362906) is 3,4-bis(chloromethyl)benzonitrile.
What is the SMILES notation for 3,4-bis(chloromethyl)benzonitrile?
The canonical SMILES for 3,4-bis(chloromethyl)benzonitrile is N#Cc1ccc(CCl)c(CCl)c1.
What is the InChIKey of 3,4-bis(chloromethyl)benzonitrile?
The InChIKey is NUHLCJJHEKOLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N/c10-4-8-2-1-7(6-12)3-9(8)5-11/h1-3H,4-5H2.
What are the key properties of 3,4-bis(chloromethyl)benzonitrile?
3,4-bis(chloromethyl)benzonitrile has a molecular weight of 200.07 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(chloromethyl)benzonitrile is sourced from PubChem (CID 154362906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).