N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide

C12H13NO3 — CID 122363710

IUPACN-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
SMILESCCCC(=O)/N=C1\C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C12H13NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7H,3-4H2,1-2H3/b13-9+
InChIKeyZJKOEXMVGBZATQ-UKTHLTGXSA-N
MW219.24 g/mol
LogP1.41
Rot. Bonds3

About N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide

N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide (PubChem CID 122363710) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide.

Molecular Properties

Compound NameN-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
PubChem CID122363710
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC NameN-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide
SMILESCCCC(=O)/N=C1\C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C12H13NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7H,3-4H2,1-2H3/b13-9+
InChIKeyZJKOEXMVGBZATQ-UKTHLTGXSA-N
XLogP1.41
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.41
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-3,5-dimethyl-4-benzoquinone imine
CID 126483
N-(3-Methyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
CID 18338381
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-2-methyl-1,4-benzoquinone monoimine
CID 129742316
2-Acetyl-4-iminocyclohexa-2,5-dien-1-one
CID 66973637
N-(4,5-dioxocyclohex-2-en-1-ylidene)acetamide
CID 91171916
N-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
CID 129144655
N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide;ethene
CID 144664198
N-(2-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
CID 155661312
N-(4-acetylcyclohexa-2,4-dien-1-ylidene)acetamide
CID 163563334

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
The IUPAC name of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide (CID 122363710) is N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide.
What is the SMILES notation for N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
The canonical SMILES for N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide is CCCC(=O)/N=C1\C=CC(=O)C(C(C)=O)=C1.
What is the InChIKey of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
The InChIKey is ZJKOEXMVGBZATQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7H,3-4H2,1-2H3/b13-9+.
What are the key properties of N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide?
N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide has a molecular weight of 219.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanamide is sourced from PubChem (CID 122363710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).