2-methyl-4,5-dioxoheptanamide

C8H13NO3 — CID 19880553

IUPAC2-methyl-4,5-dioxoheptanamide
SMILESCCC(=O)C(=O)CC(C)C(N)=O
InChIInChI=1S/C8H13NO3/c1-3-6(10)7(11)4-5(2)8(9)12/h5H,3-4H2,1-2H3,(H2,9,12)
InChIKeyPOCKIAPXDKJLGM-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.05
Rot. Bonds5

About 2-methyl-4,5-dioxoheptanamide

2-methyl-4,5-dioxoheptanamide (PubChem CID 19880553) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-methyl-4,5-dioxoheptanamide.

Molecular Properties

Compound Name2-methyl-4,5-dioxoheptanamide
PubChem CID19880553
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-methyl-4,5-dioxoheptanamide
SMILESCCC(=O)C(=O)CC(C)C(N)=O
InChIInChI=1S/C8H13NO3/c1-3-6(10)7(11)4-5(2)8(9)12/h5H,3-4H2,1-2H3,(H2,9,12)
InChIKeyPOCKIAPXDKJLGM-UHFFFAOYSA-N
XLogP0.05
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methyl-4,5-dioxoheptanamide 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

methane;2-methylbutanamide
CID 158835184
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
2-methyl-N'-methylidenebutanediamide
CID 91033865
3-methyl-4-oxoheptanamide
CID 57153231
2-methylpentanediamide
CID 19688970
(2R)-2-methylpentanediamide
CID 90202517
4,4-diethoxy-2-methylbutanamide
CID 90312844
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
3-methoxy-2-methylpropanamide;hydrochloride
CID 88805694
(6S)-6,7-dihydroxyheptane-3,4-dione
CID 58618706
2-methylhexanamide
CID 2828737
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dioxoheptanamide?
The IUPAC name of 2-methyl-4,5-dioxoheptanamide (CID 19880553) is 2-methyl-4,5-dioxoheptanamide.
What is the SMILES notation for 2-methyl-4,5-dioxoheptanamide?
The canonical SMILES for 2-methyl-4,5-dioxoheptanamide is CCC(=O)C(=O)CC(C)C(N)=O.
What is the InChIKey of 2-methyl-4,5-dioxoheptanamide?
The InChIKey is POCKIAPXDKJLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6(10)7(11)4-5(2)8(9)12/h5H,3-4H2,1-2H3,(H2,9,12).
What are the key properties of 2-methyl-4,5-dioxoheptanamide?
2-methyl-4,5-dioxoheptanamide has a molecular weight of 171.20 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dioxoheptanamide is sourced from PubChem (CID 19880553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).