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

C12H12ClNO2 — CID 117169511

IUPAC2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(Cc2cccc(Cl)c2)O1
InChIInChI=1S/C12H12ClNO2/c13-10-3-1-2-9(6-10)7-12-15-8-11(16-12)4-5-14/h1-3,6,11-12H,4,7-8H2
InChIKeyBLWWBSQXAWARDM-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.54
Rot. Bonds3

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

2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117169511) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117169511
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
SMILESN#CCC1COC(Cc2cccc(Cl)c2)O1
InChIInChI=1S/C12H12ClNO2/c13-10-3-1-2-9(6-10)7-12-15-8-11(16-12)4-5-14/h1-3,6,11-12H,4,7-8H2
InChIKeyBLWWBSQXAWARDM-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

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Related Compounds

2-[2-[(3-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169508
2-[2-[(4-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169699
2-[2-(3-chlorophenyl)ethyl]oxirane
CID 22123721
3-[(3-chlorophenyl)methyl]oxetane
CID 129453186
3-[2-[(3-hydroxyphenyl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169531
2-(2-benzyl-1,3-dioxolan-4-yl)ethanamine
CID 117169445
2-butyl-4-[(3-chlorophenyl)methyl]oxolane
CID 166436789
3-[(3-chlorophenyl)methyl]cyclobutan-1-amine
CID 142422934
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167889
2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
CID 112540671
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile (CID 117169511) is 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is N#CCC1COC(Cc2cccc(Cl)c2)O1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is BLWWBSQXAWARDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-10-3-1-2-9(6-10)7-12-15-8-11(16-12)4-5-14/h1-3,6,11-12H,4,7-8H2.
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile?
2-[2-[(3-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-[(3-chlorophenyl)methyl]-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117169511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).