2-acetyl-3-methyl-4-oxopentanenitrile

C8H11NO2 — CID 59930332

IUPAC2-acetyl-3-methyl-4-oxopentanenitrile
SMILESCC(=O)C(C)C(C#N)C(C)=O
InChIInChI=1S/C8H11NO2/c1-5(6(2)10)8(4-9)7(3)11/h5,8H,1-3H3
InChIKeyLGUHIHHGLWLBFL-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.94
Rot. Bonds3

About 2-acetyl-3-methyl-4-oxopentanenitrile

2-acetyl-3-methyl-4-oxopentanenitrile (PubChem CID 59930332) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-acetyl-3-methyl-4-oxopentanenitrile.

Molecular Properties

Compound Name2-acetyl-3-methyl-4-oxopentanenitrile
PubChem CID59930332
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-acetyl-3-methyl-4-oxopentanenitrile
SMILESCC(=O)C(C)C(C#N)C(C)=O
InChIInChI=1S/C8H11NO2/c1-5(6(2)10)8(4-9)7(3)11/h5,8H,1-3H3
InChIKeyLGUHIHHGLWLBFL-UHFFFAOYSA-N
XLogP0.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
3,4-dimethylpentan-2-one;sulfane
CID 158809949
CID 23619094
CID 23619094
3,4-dimethyl-2-propan-2-ylpent-3-enenitrile
CID 12678755
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
2,4-dicyano-3-ethylpentanediamide
CID 10013275
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
2-(1-cyanoethyl)pent-3-ynoic acid
CID 88551237
3,4,5-trimethylhex-5-en-2-one
CID 123545933
(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
CID 59966125
CID 169173500
CID 169173500
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-methyl-4-oxopentanenitrile?
The IUPAC name of 2-acetyl-3-methyl-4-oxopentanenitrile (CID 59930332) is 2-acetyl-3-methyl-4-oxopentanenitrile.
What is the SMILES notation for 2-acetyl-3-methyl-4-oxopentanenitrile?
The canonical SMILES for 2-acetyl-3-methyl-4-oxopentanenitrile is CC(=O)C(C)C(C#N)C(C)=O.
What is the InChIKey of 2-acetyl-3-methyl-4-oxopentanenitrile?
The InChIKey is LGUHIHHGLWLBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(6(2)10)8(4-9)7(3)11/h5,8H,1-3H3.
What are the key properties of 2-acetyl-3-methyl-4-oxopentanenitrile?
2-acetyl-3-methyl-4-oxopentanenitrile has a molecular weight of 153.18 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-methyl-4-oxopentanenitrile is sourced from PubChem (CID 59930332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).