N-(2,4-dioxohexan-3-yl)prop-2-enamide

C9H13NO3 — CID 139752538

IUPACN-(2,4-dioxohexan-3-yl)prop-2-enamide
SMILESC=CC(=O)NC(C(C)=O)C(=O)CC
InChIInChI=1S/C9H13NO3/c1-4-7(12)9(6(3)11)10-8(13)5-2/h5,9H,2,4H2,1,3H3,(H,10,13)
InChIKeyRYVRBLYCAAQLGE-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds5

About N-(2,4-dioxohexan-3-yl)prop-2-enamide

N-(2,4-dioxohexan-3-yl)prop-2-enamide (PubChem CID 139752538) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-(2,4-dioxohexan-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,4-dioxohexan-3-yl)prop-2-enamide
PubChem CID139752538
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC NameN-(2,4-dioxohexan-3-yl)prop-2-enamide
SMILESC=CC(=O)NC(C(C)=O)C(=O)CC
InChIInChI=1S/C9H13NO3/c1-4-7(12)9(6(3)11)10-8(13)5-2/h5,9H,2,4H2,1,3H3,(H,10,13)
InChIKeyRYVRBLYCAAQLGE-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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Related Compounds

methyl N-(2,4-dioxohexan-3-yl)carbamate
CID 123508434
[2-ethyl-3-oxo-1-(prop-2-enoylamino)pentyl] acetate
CID 87558337
4-methylhept-1-ene-3,5-dione
CID 12712038
N-(1,2-dihydroxybutyl)prop-2-enamide
CID 174879831
[3-oxo-1-(prop-2-enoylamino)pentyl] acetate
CID 87556945
trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium
CID 19348922
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
N-[3-(prop-2-enoylamino)propyl]propanamide
CID 45119504
N-[ethoxy(hydroxy)methyl]prop-2-enamide
CID 54426891
N-(4-hydroxyhexan-3-yl)prop-2-enamide
CID 176975317
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxohexan-3-yl)prop-2-enamide?
The IUPAC name of N-(2,4-dioxohexan-3-yl)prop-2-enamide (CID 139752538) is N-(2,4-dioxohexan-3-yl)prop-2-enamide.
What is the SMILES notation for N-(2,4-dioxohexan-3-yl)prop-2-enamide?
The canonical SMILES for N-(2,4-dioxohexan-3-yl)prop-2-enamide is C=CC(=O)NC(C(C)=O)C(=O)CC.
What is the InChIKey of N-(2,4-dioxohexan-3-yl)prop-2-enamide?
The InChIKey is RYVRBLYCAAQLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-7(12)9(6(3)11)10-8(13)5-2/h5,9H,2,4H2,1,3H3,(H,10,13).
What are the key properties of N-(2,4-dioxohexan-3-yl)prop-2-enamide?
N-(2,4-dioxohexan-3-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-(2,4-dioxohexan-3-yl)prop-2-enamide is sourced from PubChem (CID 139752538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).