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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Related Compounds

2-(2,4,6-trimethylphenyl)acetonitrile
CID 520698
2-(2,6-dichloro-4-methylphenyl)acetonitrile
CID 119013215
2-(2-fluoro-3,5-dimethylphenyl)acetonitrile
CID 84764644
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-[5-(cyanomethyl)-2,6-dimethyl-3-pyridinyl]acetonitrile
CID 68939181
2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile
CID 153212013
2-(2-fluoro-6-hydroxy-4-methylphenyl)acetonitrile
CID 171021297
2-(2-formyl-3-methoxy-5-methylphenyl)acetonitrile
CID 171022535
2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
CID 12951998
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-[2-amino-5-(3,5-dimethylphenoxy)phenyl]acetonitrile
CID 102624822
2-(5,7-dimethyl-1H-indol-3-yl)acetonitrile
CID 82490743

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).