3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide

C11H11NO3 — CID 121217123

IUPAC3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
SMILESCC(=O)CC(=O)Nc1cccccc1=O
InChIInChI=1S/C11H11NO3/c1-8(13)7-11(15)12-9-5-3-2-4-6-10(9)14/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyZXDIMCSDJHZPEW-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.96
Rot. Bonds3

About 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide

3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide (PubChem CID 121217123) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
PubChem CID121217123
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
SMILESCC(=O)CC(=O)Nc1cccccc1=O
InChIInChI=1S/C11H11NO3/c1-8(13)7-11(15)12-9-5-3-2-4-6-10(9)14/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyZXDIMCSDJHZPEW-UHFFFAOYSA-N
XLogP0.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
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N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 53434807
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N-(2-morpholin-4-ylphenyl)-3-oxobutanamide
CID 18071535
N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide
CID 154130409
N-(2-acetamidophenyl)propanamide
CID 885895
N,N'-bis(2-ethylphenyl)propanediamide
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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide?
The IUPAC name of 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide (CID 121217123) is 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide?
The canonical SMILES for 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide is CC(=O)CC(=O)Nc1cccccc1=O.
What is the InChIKey of 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide?
The InChIKey is ZXDIMCSDJHZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-8(13)7-11(15)12-9-5-3-2-4-6-10(9)14/h2-6H,7H2,1H3,(H,12,14,15).
What are the key properties of 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide?
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide has a molecular weight of 205.21 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide is sourced from PubChem (CID 121217123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).