2,6-dioxocyclohexane-1-carboxamide

C7H9NO3 — CID 44571229

IUPAC2,6-dioxocyclohexane-1-carboxamide
SMILESNC(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C7H9NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h6H,1-3H2,(H2,8,11)
InChIKeyVQCLIGPEDVMLNS-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.59
Rot. Bonds1

About 2,6-dioxocyclohexane-1-carboxamide

2,6-dioxocyclohexane-1-carboxamide (PubChem CID 44571229) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2,6-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name2,6-dioxocyclohexane-1-carboxamide
PubChem CID44571229
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2,6-dioxocyclohexane-1-carboxamide
SMILESNC(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C7H9NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h6H,1-3H2,(H2,8,11)
InChIKeyVQCLIGPEDVMLNS-UHFFFAOYSA-N
XLogP-0.59
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.59
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 2,6-dioxocyclohexane-1-carboxamide?
The IUPAC name of 2,6-dioxocyclohexane-1-carboxamide (CID 44571229) is 2,6-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for 2,6-dioxocyclohexane-1-carboxamide?
The canonical SMILES for 2,6-dioxocyclohexane-1-carboxamide is NC(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2,6-dioxocyclohexane-1-carboxamide?
The InChIKey is VQCLIGPEDVMLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h6H,1-3H2,(H2,8,11).
What are the key properties of 2,6-dioxocyclohexane-1-carboxamide?
2,6-dioxocyclohexane-1-carboxamide has a molecular weight of 155.15 g/mol, XLogP of -0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 44571229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).