N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide

C14H11NO2 — CID 90236585

IUPACN-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C=C1c1ccccc1
InChIInChI=1S/C14H11NO2/c1-10(16)15-14-8-7-12(17)9-13(14)11-5-3-2-4-6-11/h2-9H,1H3/b15-14+
InChIKeyLAHHUEYWDWUBBW-CCEZHUSRSA-N
MW225.25 g/mol
LogP2.20
Rot. Bonds1

About N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide

N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide (PubChem CID 90236585) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide
PubChem CID90236585
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC NameN-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C=C1c1ccccc1
InChIInChI=1S/C14H11NO2/c1-10(16)15-14-8-7-12(17)9-13(14)11-5-3-2-4-6-11/h2-9H,1H3/b15-14+
InChIKeyLAHHUEYWDWUBBW-CCEZHUSRSA-N
XLogP2.20
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.20
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-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide?
The IUPAC name of N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide (CID 90236585) is N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide.
What is the SMILES notation for N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide?
The canonical SMILES for N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide is CC(=O)/N=C1\C=CC(=O)C=C1c1ccccc1.
What is the InChIKey of N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide?
The InChIKey is LAHHUEYWDWUBBW-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H11NO2/c1-10(16)15-14-8-7-12(17)9-13(14)11-5-3-2-4-6-11/h2-9H,1H3/b15-14+.
What are the key properties of N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide?
N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide has a molecular weight of 225.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2-phenylcyclohexa-2,5-dien-1-ylidene)acetamide is sourced from PubChem (CID 90236585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).