2-(2-methylphenyl)-3-oxononanenitrile

C16H21NO — CID 114752854

IUPAC2-(2-methylphenyl)-3-oxononanenitrile
SMILESCCCCCCC(=O)C(C#N)c1ccccc1C
InChIInChI=1S/C16H21NO/c1-3-4-5-6-11-16(18)15(12-17)14-10-8-7-9-13(14)2/h7-10,15H,3-6,11H2,1-2H3
InChIKeyFAMAMYFWKPVBGD-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.14
Rot. Bonds7

About 2-(2-methylphenyl)-3-oxononanenitrile

2-(2-methylphenyl)-3-oxononanenitrile (PubChem CID 114752854) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-oxononanenitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-oxononanenitrile
PubChem CID114752854
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(2-methylphenyl)-3-oxononanenitrile
SMILESCCCCCCC(=O)C(C#N)c1ccccc1C
InChIInChI=1S/C16H21NO/c1-3-4-5-6-11-16(18)15(12-17)14-10-8-7-9-13(14)2/h7-10,15H,3-6,11H2,1-2H3
InChIKeyFAMAMYFWKPVBGD-UHFFFAOYSA-N
XLogP4.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-(2-fluorophenyl)-3-oxooctanenitrile
CID 54977906
2-(4-methylphenyl)-3-oxododecanenitrile
CID 65428253
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-(4-hydroxyphenyl)-3-oxodecanenitrile
CID 139608624
2-(5-chloro-2-methoxyphenyl)-3-oxononanenitrile
CID 114752863
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
3-oxo-2-pyridin-3-ylundecanenitrile
CID 80523651
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-oxononanenitrile?
The IUPAC name of 2-(2-methylphenyl)-3-oxononanenitrile (CID 114752854) is 2-(2-methylphenyl)-3-oxononanenitrile.
What is the SMILES notation for 2-(2-methylphenyl)-3-oxononanenitrile?
The canonical SMILES for 2-(2-methylphenyl)-3-oxononanenitrile is CCCCCCC(=O)C(C#N)c1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)-3-oxononanenitrile?
The InChIKey is FAMAMYFWKPVBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-4-5-6-11-16(18)15(12-17)14-10-8-7-9-13(14)2/h7-10,15H,3-6,11H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-3-oxononanenitrile?
2-(2-methylphenyl)-3-oxononanenitrile has a molecular weight of 243.35 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-oxononanenitrile is sourced from PubChem (CID 114752854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).