1-benzyl-3,5-dioxocyclohexane-1-carboxamide

C14H15NO3 — CID 70452873

IUPAC1-benzyl-3,5-dioxocyclohexane-1-carboxamide
SMILESNC(=O)C1(Cc2ccccc2)CC(=O)CC(=O)C1
InChIInChI=1S/C14H15NO3/c15-13(18)14(7-10-4-2-1-3-5-10)8-11(16)6-12(17)9-14/h1-5H,6-9H2,(H2,15,18)
InChIKeyDFOXYFNTCDTKIQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.02
Rot. Bonds3

About 1-benzyl-3,5-dioxocyclohexane-1-carboxamide

1-benzyl-3,5-dioxocyclohexane-1-carboxamide (PubChem CID 70452873) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-benzyl-3,5-dioxocyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-benzyl-3,5-dioxocyclohexane-1-carboxamide
PubChem CID70452873
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-benzyl-3,5-dioxocyclohexane-1-carboxamide
SMILESNC(=O)C1(Cc2ccccc2)CC(=O)CC(=O)C1
InChIInChI=1S/C14H15NO3/c15-13(18)14(7-10-4-2-1-3-5-10)8-11(16)6-12(17)9-14/h1-5H,6-9H2,(H2,15,18)
InChIKeyDFOXYFNTCDTKIQ-UHFFFAOYSA-N
XLogP1.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dioxocyclohexane-1-carboxamide?
The IUPAC name of 1-benzyl-3,5-dioxocyclohexane-1-carboxamide (CID 70452873) is 1-benzyl-3,5-dioxocyclohexane-1-carboxamide.
What is the SMILES notation for 1-benzyl-3,5-dioxocyclohexane-1-carboxamide?
The canonical SMILES for 1-benzyl-3,5-dioxocyclohexane-1-carboxamide is NC(=O)C1(Cc2ccccc2)CC(=O)CC(=O)C1.
What is the InChIKey of 1-benzyl-3,5-dioxocyclohexane-1-carboxamide?
The InChIKey is DFOXYFNTCDTKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c15-13(18)14(7-10-4-2-1-3-5-10)8-11(16)6-12(17)9-14/h1-5H,6-9H2,(H2,15,18).
What are the key properties of 1-benzyl-3,5-dioxocyclohexane-1-carboxamide?
1-benzyl-3,5-dioxocyclohexane-1-carboxamide has a molecular weight of 245.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dioxocyclohexane-1-carboxamide is sourced from PubChem (CID 70452873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).