N-(3,5-dioxohexan-2-yl)prop-2-enamide

C9H13NO3 — CID 23105246

IUPACN-(3,5-dioxohexan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C(=O)CC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-9(13)10-7(3)8(12)5-6(2)11/h4,7H,1,5H2,2-3H3,(H,10,13)
InChIKeyBYLXQUMVQLGTDX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds5

About N-(3,5-dioxohexan-2-yl)prop-2-enamide

N-(3,5-dioxohexan-2-yl)prop-2-enamide (PubChem CID 23105246) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-(3,5-dioxohexan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3,5-dioxohexan-2-yl)prop-2-enamide
PubChem CID23105246
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC NameN-(3,5-dioxohexan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C(=O)CC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-9(13)10-7(3)8(12)5-6(2)11/h4,7H,1,5H2,2-3H3,(H,10,13)
InChIKeyBYLXQUMVQLGTDX-UHFFFAOYSA-N
XLogP0.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dioxohexan-2-yl)prop-2-enamide?
The IUPAC name of N-(3,5-dioxohexan-2-yl)prop-2-enamide (CID 23105246) is N-(3,5-dioxohexan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(3,5-dioxohexan-2-yl)prop-2-enamide?
The canonical SMILES for N-(3,5-dioxohexan-2-yl)prop-2-enamide is C=CC(=O)NC(C)C(=O)CC(C)=O.
What is the InChIKey of N-(3,5-dioxohexan-2-yl)prop-2-enamide?
The InChIKey is BYLXQUMVQLGTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-9(13)10-7(3)8(12)5-6(2)11/h4,7H,1,5H2,2-3H3,(H,10,13).
What are the key properties of N-(3,5-dioxohexan-2-yl)prop-2-enamide?
N-(3,5-dioxohexan-2-yl)prop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dioxohexan-2-yl)prop-2-enamide is sourced from PubChem (CID 23105246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).