2-[6-(chloromethyl)quinolin-5-yl]acetonitrile

C12H9ClN2 — CID 59591142

IUPAC2-[6-(chloromethyl)quinolin-5-yl]acetonitrile
SMILESN#CCc1c(CCl)ccc2ncccc12
InChIInChI=1S/C12H9ClN2/c13-8-9-3-4-12-11(2-1-7-15-12)10(9)5-6-14/h1-4,7H,5,8H2
InChIKeyOLELLSCXLLGEDG-UHFFFAOYSA-N
MW216.67 g/mol
LogP3.04
Rot. Bonds2

About 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile

2-[6-(chloromethyl)quinolin-5-yl]acetonitrile (PubChem CID 59591142) has the molecular formula C12H9ClN2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(chloromethyl)quinolin-5-yl]acetonitrile
PubChem CID59591142
Molecular FormulaC12H9ClN2
Molecular Weight216.67 g/mol
Exact Mass216.05
IUPAC Name2-[6-(chloromethyl)quinolin-5-yl]acetonitrile
SMILESN#CCc1c(CCl)ccc2ncccc12
InChIInChI=1S/C12H9ClN2/c13-8-9-3-4-12-11(2-1-7-15-12)10(9)5-6-14/h1-4,7H,5,8H2
InChIKeyOLELLSCXLLGEDG-UHFFFAOYSA-N
XLogP3.04
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile?
The IUPAC name of 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile (CID 59591142) is 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile.
What is the SMILES notation for 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile?
The canonical SMILES for 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile is N#CCc1c(CCl)ccc2ncccc12.
What is the InChIKey of 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile?
The InChIKey is OLELLSCXLLGEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2/c13-8-9-3-4-12-11(2-1-7-15-12)10(9)5-6-14/h1-4,7H,5,8H2.
What are the key properties of 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile?
2-[6-(chloromethyl)quinolin-5-yl]acetonitrile has a molecular weight of 216.67 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)quinolin-5-yl]acetonitrile is sourced from PubChem (CID 59591142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).