4,6-dioxocyclohex-2-ene-1-carboxamide

C7H7NO3 — CID 174300181

IUPAC4,6-dioxocyclohex-2-ene-1-carboxamide
SMILESNC(=O)C1C=CC(=O)CC1=O
InChIInChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-2,5H,3H2,(H2,8,11)
InChIKeyFUWBQEOKXQRQQR-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.81
Rot. Bonds1

About 4,6-dioxocyclohex-2-ene-1-carboxamide

4,6-dioxocyclohex-2-ene-1-carboxamide (PubChem CID 174300181) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4,6-dioxocyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4,6-dioxocyclohex-2-ene-1-carboxamide
PubChem CID174300181
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name4,6-dioxocyclohex-2-ene-1-carboxamide
SMILESNC(=O)C1C=CC(=O)CC1=O
InChIInChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-2,5H,3H2,(H2,8,11)
InChIKeyFUWBQEOKXQRQQR-UHFFFAOYSA-N
XLogP-0.81
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxocyclohex-2-ene-1-carboxamide?
The IUPAC name of 4,6-dioxocyclohex-2-ene-1-carboxamide (CID 174300181) is 4,6-dioxocyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4,6-dioxocyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4,6-dioxocyclohex-2-ene-1-carboxamide is NC(=O)C1C=CC(=O)CC1=O.
What is the InChIKey of 4,6-dioxocyclohex-2-ene-1-carboxamide?
The InChIKey is FUWBQEOKXQRQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-2,5H,3H2,(H2,8,11).
What are the key properties of 4,6-dioxocyclohex-2-ene-1-carboxamide?
4,6-dioxocyclohex-2-ene-1-carboxamide has a molecular weight of 153.14 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxocyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 174300181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).