3,6-dioxocyclohexa-1,4-diene-1-carboxamide

C7H5NO3 — CID 23341318

IUPAC3,6-dioxocyclohexa-1,4-diene-1-carboxamide
SMILESNC(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C7H5NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3H,(H2,8,11)
InChIKeyOPKLNMXUGSKSTJ-UHFFFAOYSA-N
MW151.12 g/mol
LogP-0.89
Rot. Bonds1

About 3,6-dioxocyclohexa-1,4-diene-1-carboxamide

3,6-dioxocyclohexa-1,4-diene-1-carboxamide (PubChem CID 23341318) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 3,6-dioxocyclohexa-1,4-diene-1-carboxamide.

Molecular Properties

Compound Name3,6-dioxocyclohexa-1,4-diene-1-carboxamide
PubChem CID23341318
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name3,6-dioxocyclohexa-1,4-diene-1-carboxamide
SMILESNC(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C7H5NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3H,(H2,8,11)
InChIKeyOPKLNMXUGSKSTJ-UHFFFAOYSA-N
XLogP-0.89
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxocyclohexa-1,4-diene-1-carboxamide?
The IUPAC name of 3,6-dioxocyclohexa-1,4-diene-1-carboxamide (CID 23341318) is 3,6-dioxocyclohexa-1,4-diene-1-carboxamide.
What is the SMILES notation for 3,6-dioxocyclohexa-1,4-diene-1-carboxamide?
The canonical SMILES for 3,6-dioxocyclohexa-1,4-diene-1-carboxamide is NC(=O)C1=CC(=O)C=CC1=O.
What is the InChIKey of 3,6-dioxocyclohexa-1,4-diene-1-carboxamide?
The InChIKey is OPKLNMXUGSKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c8-7(11)5-3-4(9)1-2-6(5)10/h1-3H,(H2,8,11).
What are the key properties of 3,6-dioxocyclohexa-1,4-diene-1-carboxamide?
3,6-dioxocyclohexa-1,4-diene-1-carboxamide has a molecular weight of 151.12 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxocyclohexa-1,4-diene-1-carboxamide is sourced from PubChem (CID 23341318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).