N-(3,5-dioxohexyl)prop-2-enamide

C9H13NO3 — CID 18468816

IUPACN-(3,5-dioxohexyl)prop-2-enamide
SMILESC=CC(=O)NCCC(=O)CC(C)=O
InChIInChI=1S/C9H13NO3/c1-3-9(13)10-5-4-8(12)6-7(2)11/h3H,1,4-6H2,2H3,(H,10,13)
InChIKeyXDRFUBVYWZBYQI-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds6

About N-(3,5-dioxohexyl)prop-2-enamide

N-(3,5-dioxohexyl)prop-2-enamide (PubChem CID 18468816) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-(3,5-dioxohexyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3,5-dioxohexyl)prop-2-enamide
PubChem CID18468816
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC NameN-(3,5-dioxohexyl)prop-2-enamide
SMILESC=CC(=O)NCCC(=O)CC(C)=O
InChIInChI=1S/C9H13NO3/c1-3-9(13)10-5-4-8(12)6-7(2)11/h3H,1,4-6H2,2H3,(H,10,13)
InChIKeyXDRFUBVYWZBYQI-UHFFFAOYSA-N
XLogP0.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3,5-dioxohexyl)prop-2-enamide 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

N-(3-Oxobutyl)prop-2-enamide
CID 19764912
N-(2-acetyl-3-oxobutyl)prop-2-enamide
CID 14573623
2-methyl-N-(5-oxohexyl)prop-2-enamide
CID 19376116
N-(4-oxopentan-2-yl)prop-2-enamide
CID 21556841
N-(2,4-dioxopentyl)prop-2-enamide
CID 21617662
3-oxo-N-[3-(prop-2-enoylamino)propyl]butanamide
CID 22462032
3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide
CID 22462034
N-(3,5-dioxohexan-2-yl)prop-2-enamide
CID 23105246
N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide
CID 59559114
N-(2,5-dioxohexan-3-yl)prop-2-enamide
CID 72326263
N-(2,6-dioxoheptan-4-yl)prop-2-enamide
CID 87205206
N-(3-methyl-5-oxoheptyl)prop-2-enamide
CID 88285509

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dioxohexyl)prop-2-enamide?
The IUPAC name of N-(3,5-dioxohexyl)prop-2-enamide (CID 18468816) is N-(3,5-dioxohexyl)prop-2-enamide.
What is the SMILES notation for N-(3,5-dioxohexyl)prop-2-enamide?
The canonical SMILES for N-(3,5-dioxohexyl)prop-2-enamide is C=CC(=O)NCCC(=O)CC(C)=O.
What is the InChIKey of N-(3,5-dioxohexyl)prop-2-enamide?
The InChIKey is XDRFUBVYWZBYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-9(13)10-5-4-8(12)6-7(2)11/h3H,1,4-6H2,2H3,(H,10,13).
What are the key properties of N-(3,5-dioxohexyl)prop-2-enamide?
N-(3,5-dioxohexyl)prop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dioxohexyl)prop-2-enamide is sourced from PubChem (CID 18468816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).