2-methyl-6-oxooctanenitrile

C9H15NO — CID 162414520

IUPAC2-methyl-6-oxooctanenitrile
SMILESCCC(=O)CCCC(C)C#N
InChIInChI=1S/C9H15NO/c1-3-9(11)6-4-5-8(2)7-10/h8H,3-6H2,1-2H3
InChIKeyXSXJPNMSYRXKAM-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-6-oxooctanenitrile

2-methyl-6-oxooctanenitrile (PubChem CID 162414520) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-methyl-6-oxooctanenitrile.

Molecular Properties

Compound Name2-methyl-6-oxooctanenitrile
PubChem CID162414520
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-methyl-6-oxooctanenitrile
SMILESCCC(=O)CCCC(C)C#N
InChIInChI=1S/C9H15NO/c1-3-9(11)6-4-5-8(2)7-10/h8H,3-6H2,1-2H3
InChIKeyXSXJPNMSYRXKAM-UHFFFAOYSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;7-methyloctan-3-one
CID 142816942
(7R,8S)-8-hydroxy-7-methylnonan-3-one
CID 122413902
4-cyanopentanethioic S-acid
CID 118621202
2,6-dimethylheptanedinitrile
CID 15584321
heptadecane-3,7,11,15-tetrone
CID 160942813
7-ethylundecan-3-one
CID 64522719
9-sulfanylundecan-3-one
CID 91415833
methane;undecane-3,9-dione
CID 158816586
(6S)-6-hydroxyheptan-3-one
CID 163026982
[(1S)-1-cyano-7-oxononyl] N,N-ditritiocarbamate
CID 87665948
4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
5-cyano-2-ethylhexanamide
CID 88878026

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxooctanenitrile?
The IUPAC name of 2-methyl-6-oxooctanenitrile (CID 162414520) is 2-methyl-6-oxooctanenitrile.
What is the SMILES notation for 2-methyl-6-oxooctanenitrile?
The canonical SMILES for 2-methyl-6-oxooctanenitrile is CCC(=O)CCCC(C)C#N.
What is the InChIKey of 2-methyl-6-oxooctanenitrile?
The InChIKey is XSXJPNMSYRXKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-9(11)6-4-5-8(2)7-10/h8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-6-oxooctanenitrile?
2-methyl-6-oxooctanenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxooctanenitrile is sourced from PubChem (CID 162414520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).