3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide

C10H11NO2 — CID 18354616

IUPAC3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide
SMILESC=CCNC(=O)C1=CC(=O)CC=C1
InChIInChI=1S/C10H11NO2/c1-2-6-11-10(13)8-4-3-5-9(12)7-8/h2-4,7H,1,5-6H2,(H,11,13)
InChIKeyHBBKNQAQAWUKEJ-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.74
Rot. Bonds3

About 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide

3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 18354616) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide
PubChem CID18354616
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide
SMILESC=CCNC(=O)C1=CC(=O)CC=C1
InChIInChI=1S/C10H11NO2/c1-2-6-11-10(13)8-4-3-5-9(12)7-8/h2-4,7H,1,5-6H2,(H,11,13)
InChIKeyHBBKNQAQAWUKEJ-UHFFFAOYSA-N
XLogP0.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide (CID 18354616) is 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide is C=CCNC(=O)C1=CC(=O)CC=C1.
What is the InChIKey of 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is HBBKNQAQAWUKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-6-11-10(13)8-4-3-5-9(12)7-8/h2-4,7H,1,5-6H2,(H,11,13).
What are the key properties of 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide?
3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 177.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-prop-2-enylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 18354616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).