3-nitrosopentan-2-one

C5H9NO2 — CID 54457186

IUPAC3-nitrosopentan-2-one
SMILESCCC(N=O)C(C)=O
InChIInChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h5H,3H2,1-2H3
InChIKeyWZAKKBBCAUABGU-UHFFFAOYSA-N
MW115.13 g/mol
LogP1.12
Rot. Bonds3

About 3-nitrosopentan-2-one

3-nitrosopentan-2-one (PubChem CID 54457186) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is 3-nitrosopentan-2-one.

Molecular Properties

Compound Name3-nitrosopentan-2-one
PubChem CID54457186
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Name3-nitrosopentan-2-one
SMILESCCC(N=O)C(C)=O
InChIInChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h5H,3H2,1-2H3
InChIKeyWZAKKBBCAUABGU-UHFFFAOYSA-N
XLogP1.12
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-nitrosopentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxypentan-2-one
CID 58979809
methane;3-methoxypentan-2-one
CID 158529059
(2S)-2-(methylideneamino)butanoic acid
CID 163502880
4-(2-oxopentan-3-yldiazenyl)benzoic acid
CID 90784555
4-(2-methyl-3-nitrosopent-1-enyl)pyridine
CID 91213357
3-hydroxypentan-2-one;zinc
CID 174642767
butan-2-one;pentan-3-ol
CID 159181592
(3R)-3-(methylideneamino)-4-sulfanylbutan-2-one
CID 89325211
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
(3E,6E)-7-methyl-8-nitrosoundeca-3,6-diene
CID 131993309
1,1-dichloropropane;propan-2-one
CID 174776719

Frequently Asked Questions

What is the IUPAC name of 3-nitrosopentan-2-one?
The IUPAC name of 3-nitrosopentan-2-one (CID 54457186) is 3-nitrosopentan-2-one.
What is the SMILES notation for 3-nitrosopentan-2-one?
The canonical SMILES for 3-nitrosopentan-2-one is CCC(N=O)C(C)=O.
What is the InChIKey of 3-nitrosopentan-2-one?
The InChIKey is WZAKKBBCAUABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h5H,3H2,1-2H3.
What are the key properties of 3-nitrosopentan-2-one?
3-nitrosopentan-2-one has a molecular weight of 115.13 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosopentan-2-one is sourced from PubChem (CID 54457186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).