N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide

C9H9NO2 — CID 130030567

IUPACN-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide
SMILESCCC(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C9H9NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKeyFKHNJPQAYBPOEK-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.06
Rot. Bonds1

About N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide

N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide (PubChem CID 130030567) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide.

Molecular Properties

Compound NameN-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide
PubChem CID130030567
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC NameN-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide
SMILESCCC(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C9H9NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
InChIKeyFKHNJPQAYBPOEK-UHFFFAOYSA-N
XLogP1.06
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide?
The IUPAC name of N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide (CID 130030567) is N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide.
What is the SMILES notation for N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide?
The canonical SMILES for N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide is CCC(=O)N=C1C=CC(=O)C=C1.
What is the InChIKey of N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide?
The InChIKey is FKHNJPQAYBPOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-9(12)10-7-3-5-8(11)6-4-7/h3-6H,2H2,1H3.
What are the key properties of N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide?
N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide has a molecular weight of 163.18 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxocyclohexa-2,5-dien-1-ylidene)propanamide is sourced from PubChem (CID 130030567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).