8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid

C15H7NO3 — CID 45121077

IUPAC8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid
SMILESO=C(O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIInChI=1S/C15H7NO3/c17-14-12(15(18)19)11-8-5-1-3-7-4-2-6-9(10(7)8)13(11)16-14/h1-6H,(H,18,19)
InChIKeyQVYZVXCAGFXPEW-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.02
Rot. Bonds1

About 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid

8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid (PubChem CID 45121077) has the molecular formula C15H7NO3 and a molecular weight of 249.22 g/mol. Its IUPAC name is 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid.

Molecular Properties

Compound Name8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid
PubChem CID45121077
Molecular FormulaC15H7NO3
Molecular Weight249.22 g/mol
Exact Mass249.04
IUPAC Name8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid
SMILESO=C(O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIInChI=1S/C15H7NO3/c17-14-12(15(18)19)11-8-5-1-3-7-4-2-6-9(10(7)8)13(11)16-14/h1-6H,(H,18,19)
InChIKeyQVYZVXCAGFXPEW-UHFFFAOYSA-N
XLogP2.02
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid?
The IUPAC name of 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid (CID 45121077) is 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid.
What is the SMILES notation for 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid?
The canonical SMILES for 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid is O=C(O)C1=C2C(=NC1=O)c1cccc3cccc2c13.
What is the InChIKey of 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid?
The InChIKey is QVYZVXCAGFXPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7NO3/c17-14-12(15(18)19)11-8-5-1-3-7-4-2-6-9(10(7)8)13(11)16-14/h1-6H,(H,18,19).
What are the key properties of 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid?
8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxoacenaphthyleno[2,1-b]pyrrole-9-carboxylic acid is sourced from PubChem (CID 45121077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).