2-[(4-chlorophenyl)methyl]propanedinitrile

C10H7ClN2 — CID 18082

IUPAC2-[(4-chlorophenyl)methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9H,5H2
InChIKeyKZVZSAZGEKLWOJ-UHFFFAOYSA-N
MW190.63 g/mol
LogP2.55
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]propanedinitrile

2-[(4-chlorophenyl)methyl]propanedinitrile (PubChem CID 18082) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]propanedinitrile
PubChem CID18082
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name2-[(4-chlorophenyl)methyl]propanedinitrile
SMILESN#CC(C#N)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9H,5H2
InChIKeyKZVZSAZGEKLWOJ-UHFFFAOYSA-N
XLogP2.55
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]propanedinitrile (CID 18082) is 2-[(4-chlorophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]propanedinitrile is N#CC(C#N)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]propanedinitrile?
The InChIKey is KZVZSAZGEKLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9H,5H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]propanedinitrile?
2-[(4-chlorophenyl)methyl]propanedinitrile has a molecular weight of 190.63 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]propanedinitrile is sourced from PubChem (CID 18082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).