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

C10H11NO2 — CID 130030620

IUPACN-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
SMILESCCCC(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C10H11NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3
InChIKeyMHFORMSPQWECTQ-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.45
Rot. Bonds2

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

N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide (PubChem CID 130030620) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide.

Molecular Properties

Compound NameN-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
PubChem CID130030620
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC NameN-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
SMILESCCCC(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C10H11NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3
InChIKeyMHFORMSPQWECTQ-UHFFFAOYSA-N
XLogP1.45
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.45
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)butanamide?
The IUPAC name of N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide (CID 130030620) is N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide.
What is the SMILES notation for N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
The canonical SMILES for N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide is CCCC(=O)N=C1C=CC(=O)C=C1.
What is the InChIKey of N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
The InChIKey is MHFORMSPQWECTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7H,2-3H2,1H3.
What are the key properties of N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
N-(4-oxocyclohexa-2,5-dien-1-ylidene)butanamide has a molecular weight of 177.20 g/mol, XLogP of 1.45, 2 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)butanamide is sourced from PubChem (CID 130030620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).