2,2,5-trimethyl-4-oxohexanenitrile

C9H15NO — CID 142310982

IUPAC2,2,5-trimethyl-4-oxohexanenitrile
SMILESCC(C)C(=O)CC(C)(C)C#N
InChIInChI=1S/C9H15NO/c1-7(2)8(11)5-9(3,4)6-10/h7H,5H2,1-4H3
InChIKeyVNGJCJBHJVHFBP-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.15
Rot. Bonds3

About 2,2,5-trimethyl-4-oxohexanenitrile

2,2,5-trimethyl-4-oxohexanenitrile (PubChem CID 142310982) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2,2,5-trimethyl-4-oxohexanenitrile.

Molecular Properties

Compound Name2,2,5-trimethyl-4-oxohexanenitrile
PubChem CID142310982
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2,2,5-trimethyl-4-oxohexanenitrile
SMILESCC(C)C(=O)CC(C)(C)C#N
InChIInChI=1S/C9H15NO/c1-7(2)8(11)5-9(3,4)6-10/h7H,5H2,1-4H3
InChIKeyVNGJCJBHJVHFBP-UHFFFAOYSA-N
XLogP2.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dibromo-2-methylhexan-3-one
CID 88577615
5,5-difluoro-2-methylhexan-3-one
CID 88577617
2,2-dimethyl-4-oxo-5-phenylpentanenitrile
CID 13440734
4-(azetidin-1-yl)-2,2-dimethyl-4-oxobutanenitrile
CID 131042021
(2R)-N-(2-cyano-2-methylpropyl)-2-hydroxypropanamide
CID 131203487
(Z)-2,5,5,8-tetramethylnon-6-en-3-one
CID 130218616
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
2,2-dimethylbutanenitrile;ethane
CID 144998313
2-(3-cyano-3-methylbutyl)sulfinylpropanoic acid
CID 65252348
(2S)-2-(3-cyano-3-methylbutoxy)propanoic acid
CID 104876020
2,2-dimethylbutanenitrile;silicic acid
CID 175510249
cyanamide;2-methylpropanoic acid
CID 172748410

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-4-oxohexanenitrile?
The IUPAC name of 2,2,5-trimethyl-4-oxohexanenitrile (CID 142310982) is 2,2,5-trimethyl-4-oxohexanenitrile.
What is the SMILES notation for 2,2,5-trimethyl-4-oxohexanenitrile?
The canonical SMILES for 2,2,5-trimethyl-4-oxohexanenitrile is CC(C)C(=O)CC(C)(C)C#N.
What is the InChIKey of 2,2,5-trimethyl-4-oxohexanenitrile?
The InChIKey is VNGJCJBHJVHFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)8(11)5-9(3,4)6-10/h7H,5H2,1-4H3.
What are the key properties of 2,2,5-trimethyl-4-oxohexanenitrile?
2,2,5-trimethyl-4-oxohexanenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-4-oxohexanenitrile is sourced from PubChem (CID 142310982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).