2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile

C13H11N3 — CID 170886230

IUPAC2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile
SMILESCc1cc(CC#N)c(CC#N)c(CC#N)c1
InChIInChI=1S/C13H11N3/c1-10-8-11(2-5-14)13(4-7-16)12(9-10)3-6-15/h8-9H,2-4H2,1H3
InChIKeyORNNDHFWSWTATJ-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.19
Rot. Bonds3

About 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile

2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile (PubChem CID 170886230) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile
PubChem CID170886230
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile
SMILESCc1cc(CC#N)c(CC#N)c(CC#N)c1
InChIInChI=1S/C13H11N3/c1-10-8-11(2-5-14)13(4-7-16)12(9-10)3-6-15/h8-9H,2-4H2,1H3
InChIKeyORNNDHFWSWTATJ-UHFFFAOYSA-N
XLogP2.19
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile?
The IUPAC name of 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile (CID 170886230) is 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile.
What is the SMILES notation for 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile?
The canonical SMILES for 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile is Cc1cc(CC#N)c(CC#N)c(CC#N)c1.
What is the InChIKey of 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile?
The InChIKey is ORNNDHFWSWTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-10-8-11(2-5-14)13(4-7-16)12(9-10)3-6-15/h8-9H,2-4H2,1H3.
What are the key properties of 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile?
2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(cyanomethyl)-5-methylphenyl]acetonitrile is sourced from PubChem (CID 170886230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).