6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C13H12N2O3 — CID 21445359

IUPAC6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESNc1ccc2c3c1c(=O)c(C(=O)O)cn3CCC2
InChIInChI=1S/C13H12N2O3/c14-9-4-3-7-2-1-5-15-6-8(13(17)18)12(16)10(9)11(7)15/h3-4,6H,1-2,5,14H2,(H,17,18)
InChIKeySTSLUFSLZMXOIN-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.23
Rot. Bonds1

About 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 21445359) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
PubChem CID21445359
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESNc1ccc2c3c1c(=O)c(C(=O)O)cn3CCC2
InChIInChI=1S/C13H12N2O3/c14-9-4-3-7-2-1-5-15-6-8(13(17)18)12(16)10(9)11(7)15/h3-4,6H,1-2,5,14H2,(H,17,18)
InChIKeySTSLUFSLZMXOIN-UHFFFAOYSA-N
XLogP1.23
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-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

Related Compounds

3-methyl-10-oxo-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),11-tetraene-11-carboxylic acid
CID 2748329
5-amino-1-cyclopentyl-4-oxoquinoline-3-carboxylic acid
CID 82212870
8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 23310745
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
CID 70531830
1-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 22993784
4-oxo-8-[4-(trifluoromethyl)piperazin-1-yl]-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13269516
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 22417137
8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 12899690

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The IUPAC name of 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 21445359) is 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.
What is the SMILES notation for 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The canonical SMILES for 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is Nc1ccc2c3c1c(=O)c(C(=O)O)cn3CCC2.
What is the InChIKey of 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The InChIKey is STSLUFSLZMXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-9-4-3-7-2-1-5-15-6-8(13(17)18)12(16)10(9)11(7)15/h3-4,6H,1-2,5,14H2,(H,17,18).
What are the key properties of 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 21445359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).