3-(2-ethylphenyl)propanenitrile

C11H13N — CID 66922465

IUPAC3-(2-ethylphenyl)propanenitrile
SMILESCCc1ccccc1CCC#N
InChIInChI=1S/C11H13N/c1-2-10-6-3-4-7-11(10)8-5-9-12/h3-4,6-7H,2,5,8H2,1H3
InChIKeyJXODXTWIUCRSIL-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.71
Rot. Bonds3

About 3-(2-ethylphenyl)propanenitrile

3-(2-ethylphenyl)propanenitrile (PubChem CID 66922465) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-(2-ethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-ethylphenyl)propanenitrile
PubChem CID66922465
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3-(2-ethylphenyl)propanenitrile
SMILESCCc1ccccc1CCC#N
InChIInChI=1S/C11H13N/c1-2-10-6-3-4-7-11(10)8-5-9-12/h3-4,6-7H,2,5,8H2,1H3
InChIKeyJXODXTWIUCRSIL-UHFFFAOYSA-N
XLogP2.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(cyanomethyl)phenyl]propanenitrile
CID 55267785
3-(2-ethoxyphenyl)propanenitrile
CID 53434291
3-(2-ethyl-5-iodophenyl)propanenitrile
CID 131168201
3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
CID 134843592
3-(2-ethyl-6-iodophenyl)propanenitrile
CID 131190649
1,2-diethylbenzene;hydrobromide
CID 174973685
propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
3-[2-(2-methylphenyl)phenyl]propanenitrile
CID 90950416
1,2-diethylbenzene;propa-1,2-diene
CID 174831347
1-ethyl-2-[2-[2-(2-ethylphenyl)ethoxy]ethyl]benzene
CID 139601615
3-[4-(difluoromethoxy)-2-ethylphenyl]propanenitrile
CID 118818436
2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)propanenitrile?
The IUPAC name of 3-(2-ethylphenyl)propanenitrile (CID 66922465) is 3-(2-ethylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-ethylphenyl)propanenitrile?
The canonical SMILES for 3-(2-ethylphenyl)propanenitrile is CCc1ccccc1CCC#N.
What is the InChIKey of 3-(2-ethylphenyl)propanenitrile?
The InChIKey is JXODXTWIUCRSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-10-6-3-4-7-11(10)8-5-9-12/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 3-(2-ethylphenyl)propanenitrile?
3-(2-ethylphenyl)propanenitrile has a molecular weight of 159.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)propanenitrile is sourced from PubChem (CID 66922465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).