1H-perimidine-6-carboxylic acid

C12H8N2O2 — CID 84723374

IUPAC1H-perimidine-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)NC=N2
InChIInChI=1S/C12H8N2O2/c15-12(16)8-4-5-10-11-7(8)2-1-3-9(11)13-6-14-10/h1-6H,(H,13,14)(H,15,16)
InChIKeyQPJVIQBTBPXEQB-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.62
Rot. Bonds1

About 1H-perimidine-6-carboxylic acid

1H-perimidine-6-carboxylic acid (PubChem CID 84723374) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1H-perimidine-6-carboxylic acid.

Molecular Properties

Compound Name1H-perimidine-6-carboxylic acid
PubChem CID84723374
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name1H-perimidine-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(cccc13)NC=N2
InChIInChI=1S/C12H8N2O2/c15-12(16)8-4-5-10-11-7(8)2-1-3-9(11)13-6-14-10/h1-6H,(H,13,14)(H,15,16)
InChIKeyQPJVIQBTBPXEQB-UHFFFAOYSA-N
XLogP2.62
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

Analyze 1H-perimidine-6-carboxylic 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 1H-perimidine-6-carboxylic acid?
The IUPAC name of 1H-perimidine-6-carboxylic acid (CID 84723374) is 1H-perimidine-6-carboxylic acid.
What is the SMILES notation for 1H-perimidine-6-carboxylic acid?
The canonical SMILES for 1H-perimidine-6-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)NC=N2.
What is the InChIKey of 1H-perimidine-6-carboxylic acid?
The InChIKey is QPJVIQBTBPXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-12(16)8-4-5-10-11-7(8)2-1-3-9(11)13-6-14-10/h1-6H,(H,13,14)(H,15,16).
What are the key properties of 1H-perimidine-6-carboxylic acid?
1H-perimidine-6-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-perimidine-6-carboxylic acid is sourced from PubChem (CID 84723374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).