N-(2-acetyl-3-oxobutyl)prop-2-enamide

C9H13NO3 — CID 14573623

IUPACN-(2-acetyl-3-oxobutyl)prop-2-enamide
SMILESC=CC(=O)NCC(C(C)=O)C(C)=O
InChIInChI=1S/C9H13NO3/c1-4-9(13)10-5-8(6(2)11)7(3)12/h4,8H,1,5H2,2-3H3,(H,10,13)
InChIKeyJJFAGQZOMJHRJW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.08
Rot. Bonds5

About N-(2-acetyl-3-oxobutyl)prop-2-enamide

N-(2-acetyl-3-oxobutyl)prop-2-enamide (PubChem CID 14573623) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-(2-acetyl-3-oxobutyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-acetyl-3-oxobutyl)prop-2-enamide
PubChem CID14573623
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC NameN-(2-acetyl-3-oxobutyl)prop-2-enamide
SMILESC=CC(=O)NCC(C(C)=O)C(C)=O
InChIInChI=1S/C9H13NO3/c1-4-9(13)10-5-8(6(2)11)7(3)12/h4,8H,1,5H2,2-3H3,(H,10,13)
InChIKeyJJFAGQZOMJHRJW-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
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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Related Compounds

N-(3-Oxobutyl)prop-2-enamide
CID 19764912
N-(3,5-dioxohexyl)prop-2-enamide
CID 18468816
N-(4-oxopentan-2-yl)prop-2-enamide
CID 21556841
3-oxo-N-[3-(prop-2-enoylamino)propyl]butanamide
CID 22462032
3-oxo-N-[2-(prop-2-enoylamino)ethyl]butanamide
CID 22462034
2-methyl-3-oxo-N-prop-2-enylpent-4-enamide
CID 54061020
2,4-dimethyl-3-oxo-N-prop-2-enylpent-4-enamide
CID 54327859
N-(2-methyl-4-oxohex-5-enyl)prop-2-enamide
CID 58231894
2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide
CID 58727941
N-(2-methyl-4-oxopentyl)prop-2-enamide
CID 88191327
N-(3-methyl-5-oxoheptyl)prop-2-enamide
CID 88285509
N-(4-methyl-3-oxopentyl)prop-2-enamide
CID 88389736

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3-oxobutyl)prop-2-enamide?
The IUPAC name of N-(2-acetyl-3-oxobutyl)prop-2-enamide (CID 14573623) is N-(2-acetyl-3-oxobutyl)prop-2-enamide.
What is the SMILES notation for N-(2-acetyl-3-oxobutyl)prop-2-enamide?
The canonical SMILES for N-(2-acetyl-3-oxobutyl)prop-2-enamide is C=CC(=O)NCC(C(C)=O)C(C)=O.
What is the InChIKey of N-(2-acetyl-3-oxobutyl)prop-2-enamide?
The InChIKey is JJFAGQZOMJHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-9(13)10-5-8(6(2)11)7(3)12/h4,8H,1,5H2,2-3H3,(H,10,13).
What are the key properties of N-(2-acetyl-3-oxobutyl)prop-2-enamide?
N-(2-acetyl-3-oxobutyl)prop-2-enamide has a molecular weight of 183.21 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3-oxobutyl)prop-2-enamide is sourced from PubChem (CID 14573623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).