3-(2-methyl-3-oxohexyl)benzonitrile

C14H17NO — CID 54500073

IUPAC3-(2-methyl-3-oxohexyl)benzonitrile
SMILESCCCC(=O)C(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H17NO/c1-3-5-14(16)11(2)8-12-6-4-7-13(9-12)10-15/h4,6-7,9,11H,3,5,8H2,1-2H3
InChIKeyYBUJHUNGTCESKY-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.11
Rot. Bonds5

About 3-(2-methyl-3-oxohexyl)benzonitrile

3-(2-methyl-3-oxohexyl)benzonitrile (PubChem CID 54500073) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(2-methyl-3-oxohexyl)benzonitrile.

Molecular Properties

Compound Name3-(2-methyl-3-oxohexyl)benzonitrile
PubChem CID54500073
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-(2-methyl-3-oxohexyl)benzonitrile
SMILESCCCC(=O)C(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H17NO/c1-3-5-14(16)11(2)8-12-6-4-7-13(9-12)10-15/h4,6-7,9,11H,3,5,8H2,1-2H3
InChIKeyYBUJHUNGTCESKY-UHFFFAOYSA-N
XLogP3.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpropyl)benzonitrile
CID 19024755
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-(2-methylbutyl)benzonitrile
CID 56618618
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(2-fluoropropyl)benzonitrile
CID 117276196
N-[2-(3-cyanophenyl)-1-iodoethyl]-2-methylpropanamide
CID 118978563
3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
CID 82164702
3-propylbenzonitrile
CID 18415311
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
3-[butan-2-yl-[(3-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330795
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxohexyl)benzonitrile?
The IUPAC name of 3-(2-methyl-3-oxohexyl)benzonitrile (CID 54500073) is 3-(2-methyl-3-oxohexyl)benzonitrile.
What is the SMILES notation for 3-(2-methyl-3-oxohexyl)benzonitrile?
The canonical SMILES for 3-(2-methyl-3-oxohexyl)benzonitrile is CCCC(=O)C(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-(2-methyl-3-oxohexyl)benzonitrile?
The InChIKey is YBUJHUNGTCESKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-5-14(16)11(2)8-12-6-4-7-13(9-12)10-15/h4,6-7,9,11H,3,5,8H2,1-2H3.
What are the key properties of 3-(2-methyl-3-oxohexyl)benzonitrile?
3-(2-methyl-3-oxohexyl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxohexyl)benzonitrile is sourced from PubChem (CID 54500073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).