5-oxohex-2-enamide

C6H9NO2 — CID 53395079

IUPAC5-oxohex-2-enamide
SMILESCC(=O)CC=CC(N)=O
InChIInChI=1S/C6H9NO2/c1-5(8)3-2-4-6(7)9/h2,4H,3H2,1H3,(H2,7,9)
InChIKeyPNRGFGRTVZRASG-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.01
Rot. Bonds3

About 5-oxohex-2-enamide

5-oxohex-2-enamide (PubChem CID 53395079) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 5-oxohex-2-enamide.

Molecular Properties

Compound Name5-oxohex-2-enamide
PubChem CID53395079
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name5-oxohex-2-enamide
SMILESCC(=O)CC=CC(N)=O
InChIInChI=1S/C6H9NO2/c1-5(8)3-2-4-6(7)9/h2,4H,3H2,1H3,(H2,7,9)
InChIKeyPNRGFGRTVZRASG-UHFFFAOYSA-N
XLogP0.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-oxohex-2-enamide?
The IUPAC name of 5-oxohex-2-enamide (CID 53395079) is 5-oxohex-2-enamide.
What is the SMILES notation for 5-oxohex-2-enamide?
The canonical SMILES for 5-oxohex-2-enamide is CC(=O)CC=CC(N)=O.
What is the InChIKey of 5-oxohex-2-enamide?
The InChIKey is PNRGFGRTVZRASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(8)3-2-4-6(7)9/h2,4H,3H2,1H3,(H2,7,9).
What are the key properties of 5-oxohex-2-enamide?
5-oxohex-2-enamide has a molecular weight of 127.14 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohex-2-enamide is sourced from PubChem (CID 53395079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).