2-(Pyrrol-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid

HCID 330195

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Basic information

CAS: 66832-59-5
Standard SMILES: O=C(O)C1C2C=CC(O2)C1C(=O)Nn1cccc1
InChIKey: BBDKXRJCZDMTSX-UHFFFAOYSA-N
Molecular formula: C12H12N2O4
Average molar mass: 248.23 g/mol
Monoisotopic mass: 248.07970687

Names & identifiers

Preferred name: 2-(Pyrrol-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
IUPAC: 3-(pyrrol-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Names & synonyms

66832-59-5NSC3170342-(pyrrol-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acidDTXSID80317502NSC-3170343-[(1H-Pyrrol-1-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database identifiers

CAS: 66832-59-5
PubChem CID: 330195
DTXSID: DTXSID80317502

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 80.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 403

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