2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile

C10H7ClN2 — CID 56997307

IUPAC2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
SMILESN#CCc1cccc(CC#N)c1Cl
InChIInChI=1S/C10H7ClN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2
InChIKeyLECULSCRFUBJKR-UHFFFAOYSA-N
MW190.63 g/mol
LogP2.47
Rot. Bonds2

About 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile

2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile (PubChem CID 56997307) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
PubChem CID56997307
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
SMILESN#CCc1cccc(CC#N)c1Cl
InChIInChI=1S/C10H7ClN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2
InChIKeyLECULSCRFUBJKR-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile (CID 56997307) is 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile is N#CCc1cccc(CC#N)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile?
The InChIKey is LECULSCRFUBJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2.
What are the key properties of 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile?
2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile has a molecular weight of 190.63 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile is sourced from PubChem (CID 56997307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).