2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile

C12H12ClNO2 — CID 117169694

IUPAC2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(Cc2ccc(Cl)cc2)O1
InChIInChI=1S/C12H12ClNO2/c13-10-3-1-9(2-4-10)7-12-15-8-11(16-12)5-6-14/h1-4,11-12H,5,7-8H2
InChIKeyNQHNHJYMPMLHKS-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.54
Rot. Bonds3

About 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile

2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117169694) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117169694
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(Cc2ccc(Cl)cc2)O1
InChIInChI=1S/C12H12ClNO2/c13-10-3-1-9(2-4-10)7-12-15-8-11(16-12)5-6-14/h1-4,11-12H,5,7-8H2
InChIKeyNQHNHJYMPMLHKS-UHFFFAOYSA-N
XLogP2.54
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (CID 117169694) is 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is N#CCC1COC(Cc2ccc(Cl)cc2)O1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is NQHNHJYMPMLHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-10-3-1-9(2-4-10)7-12-15-8-11(16-12)5-6-14/h1-4,11-12H,5,7-8H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117169694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).