3-(3-methylphenyl)pentanedinitrile

C12H12N2 — CID 20546281

IUPAC3-(3-methylphenyl)pentanedinitrile
SMILESCc1cccc(C(CC#N)CC#N)c1
InChIInChI=1S/C12H12N2/c1-10-3-2-4-12(9-10)11(5-7-13)6-8-14/h2-4,9,11H,5-6H2,1H3
InChIKeyQWLADQYUSNHAOQ-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.91
Rot. Bonds3

About 3-(3-methylphenyl)pentanedinitrile

3-(3-methylphenyl)pentanedinitrile (PubChem CID 20546281) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(3-methylphenyl)pentanedinitrile.

Molecular Properties

Compound Name3-(3-methylphenyl)pentanedinitrile
PubChem CID20546281
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(3-methylphenyl)pentanedinitrile
SMILESCc1cccc(C(CC#N)CC#N)c1
InChIInChI=1S/C12H12N2/c1-10-3-2-4-12(9-10)11(5-7-13)6-8-14/h2-4,9,11H,5-6H2,1H3
InChIKeyQWLADQYUSNHAOQ-UHFFFAOYSA-N
XLogP2.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
3-(3-chlorophenyl)pentanenitrile
CID 83685399
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
3-[(3-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 62780389
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
CID 139620258
[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate
CID 175182236

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)pentanedinitrile?
The IUPAC name of 3-(3-methylphenyl)pentanedinitrile (CID 20546281) is 3-(3-methylphenyl)pentanedinitrile.
What is the SMILES notation for 3-(3-methylphenyl)pentanedinitrile?
The canonical SMILES for 3-(3-methylphenyl)pentanedinitrile is Cc1cccc(C(CC#N)CC#N)c1.
What is the InChIKey of 3-(3-methylphenyl)pentanedinitrile?
The InChIKey is QWLADQYUSNHAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-10-3-2-4-12(9-10)11(5-7-13)6-8-14/h2-4,9,11H,5-6H2,1H3.
What are the key properties of 3-(3-methylphenyl)pentanedinitrile?
3-(3-methylphenyl)pentanedinitrile has a molecular weight of 184.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)pentanedinitrile is sourced from PubChem (CID 20546281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).