1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

C13H12N2O4 — CID 13228057

IUPAC1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESO=C(O)C1CCC2C(=O)N(c3ccccc3)C(=O)N12
InChIInChI=1S/C13H12N2O4/c16-11-9-6-7-10(12(17)18)15(9)13(19)14(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)
InChIKeyJERNCRQHSKYJHC-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.07
Rot. Bonds2

About 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (PubChem CID 13228057) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
PubChem CID13228057
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESO=C(O)C1CCC2C(=O)N(c3ccccc3)C(=O)N12
InChIInChI=1S/C13H12N2O4/c16-11-9-6-7-10(12(17)18)15(9)13(19)14(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)
InChIKeyJERNCRQHSKYJHC-UHFFFAOYSA-N
XLogP1.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (CID 13228057) is 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is O=C(O)C1CCC2C(=O)N(c3ccccc3)C(=O)N12.
What is the InChIKey of 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The InChIKey is JERNCRQHSKYJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11-9-6-7-10(12(17)18)15(9)13(19)14(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18).
What are the key properties of 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is sourced from PubChem (CID 13228057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).