3-(2-oxopropylamino)hexane-2,5-dione

C9H15NO3 — CID 139449466

IUPAC3-(2-oxopropylamino)hexane-2,5-dione
SMILESCC(=O)CNC(CC(C)=O)C(C)=O
InChIInChI=1S/C9H15NO3/c1-6(11)4-9(8(3)13)10-5-7(2)12/h9-10H,4-5H2,1-3H3
InChIKeyRHJPQIOSQKXDRJ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.10
Rot. Bonds6

About 3-(2-oxopropylamino)hexane-2,5-dione

3-(2-oxopropylamino)hexane-2,5-dione (PubChem CID 139449466) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(2-oxopropylamino)hexane-2,5-dione.

Molecular Properties

Compound Name3-(2-oxopropylamino)hexane-2,5-dione
PubChem CID139449466
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(2-oxopropylamino)hexane-2,5-dione
SMILESCC(=O)CNC(CC(C)=O)C(C)=O
InChIInChI=1S/C9H15NO3/c1-6(11)4-9(8(3)13)10-5-7(2)12/h9-10H,4-5H2,1-3H3
InChIKeyRHJPQIOSQKXDRJ-UHFFFAOYSA-N
XLogP0.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-oxopropylamino)hexane-2,5-dione 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-(propan-2-ylamino)hexane-2,5-dione
CID 178008293
4-(tert-butylamino)-5-oxo-N-(2-oxopropyl)hexanamide
CID 164982954
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
1-[(3S)-2,5-dioxohexan-3-yl]-3-ethenylurea
CID 59559122
2-(2-aminoethylamino)-4-oxopentanoic acid
CID 59927928
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
1-[[hydroxy(methoxy)methyl]amino]propan-2-one
CID 121420164
(2R)-2-methyl-4-oxopentanehydrazide
CID 166884818
(2S)-2-methyl-4-oxopentanoate
CID 51382637
diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate
CID 118445194
3-(2-hydroxypropylamino)-4-oxopentanoic acid
CID 82322643
1-[2-(2-oxopropyl)hydrazinyl]propan-2-one
CID 122579166

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropylamino)hexane-2,5-dione?
The IUPAC name of 3-(2-oxopropylamino)hexane-2,5-dione (CID 139449466) is 3-(2-oxopropylamino)hexane-2,5-dione.
What is the SMILES notation for 3-(2-oxopropylamino)hexane-2,5-dione?
The canonical SMILES for 3-(2-oxopropylamino)hexane-2,5-dione is CC(=O)CNC(CC(C)=O)C(C)=O.
What is the InChIKey of 3-(2-oxopropylamino)hexane-2,5-dione?
The InChIKey is RHJPQIOSQKXDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(11)4-9(8(3)13)10-5-7(2)12/h9-10H,4-5H2,1-3H3.
What are the key properties of 3-(2-oxopropylamino)hexane-2,5-dione?
3-(2-oxopropylamino)hexane-2,5-dione has a molecular weight of 185.22 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropylamino)hexane-2,5-dione is sourced from PubChem (CID 139449466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).