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

C10H9NO3 — CID 155661312

IUPACN-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C=C1C(C)=O
InChIInChI=1S/C10H9NO3/c1-6(12)9-5-8(14)3-4-10(9)11-7(2)13/h3-5H,1-2H3/b11-10+
InChIKeyJFQCPWYBZHRXAK-ZHACJKMWSA-N
MW191.19 g/mol
LogP0.63
Rot. Bonds1

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

N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (PubChem CID 155661312) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
PubChem CID155661312
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC NameN-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILESCC(=O)/N=C1\C=CC(=O)C=C1C(C)=O
InChIInChI=1S/C10H9NO3/c1-6(12)9-5-8(14)3-4-10(9)11-7(2)13/h3-5H,1-2H3/b11-10+
InChIKeyJFQCPWYBZHRXAK-ZHACJKMWSA-N
XLogP0.63
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

N-(2,5-dioxocyclohex-3-en-1-ylidene)acetamide
CID 53432205
N-Acetyl-3,5-dimethyl-4-benzoquinone imine
CID 126483
Acetyl-2,6-dimethyl-4-benzoquinone imine
CID 156311
N-(3-Methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
CID 18338381
Acetyl-p-benzoquinone imine
CID 57237125
N-(3-acetyl-4-oxocyclohexa-2,5-dienylidene)butyramide
CID 122363710
N-(2-ethyl-6-oxocyclohexa-2,4-dien-1-ylidene)acetamide
CID 85783418
N-acetyl-p-benzoquinonone imine
CID 129717750
N-acetyl benzoquinone quinone imine
CID 129733652
N-acetyl-5-isopropyl-2-methyl-1,4-benzoquinone monoimine
CID 129742076
N-acetyl-6-isopropyl-3-methyl-1,4-benzoquinone monoimine
CID 129742224
N-acetyl-2-methyl-1,4-benzoquinone monoimine
CID 129742316

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The IUPAC name of N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (CID 155661312) is N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.
What is the SMILES notation for N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The canonical SMILES for N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is CC(=O)/N=C1\C=CC(=O)C=C1C(C)=O.
What is the InChIKey of N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The InChIKey is JFQCPWYBZHRXAK-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6(12)9-5-8(14)3-4-10(9)11-7(2)13/h3-5H,1-2H3/b11-10+.
What are the key properties of N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide has a molecular weight of 191.19 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is sourced from PubChem (CID 155661312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).