N-benzyl-3,4-dioxocyclopentene-1-carboxamide

C13H11NO3 — CID 22157618

IUPACN-benzyl-3,4-dioxocyclopentene-1-carboxamide
SMILESO=C1C=C(C(=O)NCc2ccccc2)CC1=O
InChIInChI=1S/C13H11NO3/c15-11-6-10(7-12(11)16)13(17)14-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,17)
InChIKeyOIOBNAMIBFGLFE-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.77
Rot. Bonds3

About N-benzyl-3,4-dioxocyclopentene-1-carboxamide

N-benzyl-3,4-dioxocyclopentene-1-carboxamide (PubChem CID 22157618) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-benzyl-3,4-dioxocyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3,4-dioxocyclopentene-1-carboxamide
PubChem CID22157618
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC NameN-benzyl-3,4-dioxocyclopentene-1-carboxamide
SMILESO=C1C=C(C(=O)NCc2ccccc2)CC1=O
InChIInChI=1S/C13H11NO3/c15-11-6-10(7-12(11)16)13(17)14-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,17)
InChIKeyOIOBNAMIBFGLFE-UHFFFAOYSA-N
XLogP0.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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N-benzyl-2,4,5,6-tetrachloropyridine-3-carboxamide
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N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
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CID 68793593
N-benzyl-1-hydroxy-6-oxopyridine-3-carboxamide
CID 118717064
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N-benzyl-3-chloropropanamide
CID 10391

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-dioxocyclopentene-1-carboxamide?
The IUPAC name of N-benzyl-3,4-dioxocyclopentene-1-carboxamide (CID 22157618) is N-benzyl-3,4-dioxocyclopentene-1-carboxamide.
What is the SMILES notation for N-benzyl-3,4-dioxocyclopentene-1-carboxamide?
The canonical SMILES for N-benzyl-3,4-dioxocyclopentene-1-carboxamide is O=C1C=C(C(=O)NCc2ccccc2)CC1=O.
What is the InChIKey of N-benzyl-3,4-dioxocyclopentene-1-carboxamide?
The InChIKey is OIOBNAMIBFGLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-11-6-10(7-12(11)16)13(17)14-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,17).
What are the key properties of N-benzyl-3,4-dioxocyclopentene-1-carboxamide?
N-benzyl-3,4-dioxocyclopentene-1-carboxamide has a molecular weight of 229.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-dioxocyclopentene-1-carboxamide is sourced from PubChem (CID 22157618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).