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

C9H13NO3 — CID 59559114

IUPACN-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](CC(C)=O)C(C)=O
InChIInChI=1S/C9H13NO3/c1-4-9(13)10-8(7(3)12)5-6(2)11/h4,8H,1,5H2,2-3H3,(H,10,13)/t8-/m0/s1
InChIKeySPOGISMYDZIBLS-QMMMGPOBSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds5

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

N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide (PubChem CID 59559114) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide
PubChem CID59559114
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC NameN-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](CC(C)=O)C(C)=O
InChIInChI=1S/C9H13NO3/c1-4-9(13)10-8(7(3)12)5-6(2)11/h4,8H,1,5H2,2-3H3,(H,10,13)/t8-/m0/s1
InChIKeySPOGISMYDZIBLS-QMMMGPOBSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide (CID 59559114) is N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide is C=CC(=O)N[C@@H](CC(C)=O)C(C)=O.
What is the InChIKey of N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide?
The InChIKey is SPOGISMYDZIBLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-9(13)10-8(7(3)12)5-6(2)11/h4,8H,1,5H2,2-3H3,(H,10,13)/t8-/m0/s1.
What are the key properties of N-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide?
N-[(3S)-2,5-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-[(3S)-2,5-dioxohexan-3-yl]prop-2-enamide is sourced from PubChem (CID 59559114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).