cyclohexa-1,4-diene-1-carboxamide

C7H9NO — CID 13438613

IUPACcyclohexa-1,4-diene-1-carboxamide
SMILESNC(=O)C1=CCC=CC1
InChIInChI=1S/C7H9NO/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H2,8,9)
InChIKeyOMDZDTUDUQXMGU-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.75
Rot. Bonds1

About cyclohexa-1,4-diene-1-carboxamide

cyclohexa-1,4-diene-1-carboxamide (PubChem CID 13438613) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is cyclohexa-1,4-diene-1-carboxamide.

Molecular Properties

Compound Namecyclohexa-1,4-diene-1-carboxamide
PubChem CID13438613
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Namecyclohexa-1,4-diene-1-carboxamide
SMILESNC(=O)C1=CCC=CC1
InChIInChI=1S/C7H9NO/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H2,8,9)
InChIKeyOMDZDTUDUQXMGU-UHFFFAOYSA-N
XLogP0.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-diene-1-carboxamide?
The IUPAC name of cyclohexa-1,4-diene-1-carboxamide (CID 13438613) is cyclohexa-1,4-diene-1-carboxamide.
What is the SMILES notation for cyclohexa-1,4-diene-1-carboxamide?
The canonical SMILES for cyclohexa-1,4-diene-1-carboxamide is NC(=O)C1=CCC=CC1.
What is the InChIKey of cyclohexa-1,4-diene-1-carboxamide?
The InChIKey is OMDZDTUDUQXMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c8-7(9)6-4-2-1-3-5-6/h1-2,5H,3-4H2,(H2,8,9).
What are the key properties of cyclohexa-1,4-diene-1-carboxamide?
cyclohexa-1,4-diene-1-carboxamide has a molecular weight of 123.15 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,4-diene-1-carboxamide is sourced from PubChem (CID 13438613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).