2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid

C13H11NO4 — CID 12852671

IUPAC2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
SMILESCC(=O)c1c2cccccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C13H11NO4/c1-8(15)12-9-5-3-2-4-6-10(9)14(13(12)18)7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyOWRZWJTZQWNVJS-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.24
Rot. Bonds3

About 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid

2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid (PubChem CID 12852671) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
PubChem CID12852671
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid
SMILESCC(=O)c1c2cccccc-2n(CC(=O)O)c1=O
InChIInChI=1S/C13H11NO4/c1-8(15)12-9-5-3-2-4-6-10(9)14(13(12)18)7-11(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyOWRZWJTZQWNVJS-UHFFFAOYSA-N
XLogP1.24
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid (CID 12852671) is 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid is CC(=O)c1c2cccccc-2n(CC(=O)O)c1=O.
What is the InChIKey of 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
The InChIKey is OWRZWJTZQWNVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-8(15)12-9-5-3-2-4-6-10(9)14(13(12)18)7-11(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid?
2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid has a molecular weight of 245.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-oxocyclohepta[b]pyrrol-1-yl)acetic acid is sourced from PubChem (CID 12852671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).