2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid

C11H8N4O3 — CID 3073309

IUPAC2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
SMILESO=C(O)Cn1ccc2c(cnc3ccnn32)c1=O
InChIInChI=1S/C11H8N4O3/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9/h1-5H,6H2,(H,16,17)
InChIKeyIVTAWJNNDROLIK-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.13
Rot. Bonds2

About 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid

2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid (PubChem CID 3073309) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid.

Molecular Properties

Compound Name2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
PubChem CID3073309
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
SMILESO=C(O)Cn1ccc2c(cnc3ccnn32)c1=O
InChIInChI=1S/C11H8N4O3/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9/h1-5H,6H2,(H,16,17)
InChIKeyIVTAWJNNDROLIK-UHFFFAOYSA-N
XLogP0.13
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-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-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid?
The IUPAC name of 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid (CID 3073309) is 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid.
What is the SMILES notation for 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid?
The canonical SMILES for 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid is O=C(O)Cn1ccc2c(cnc3ccnn32)c1=O.
What is the InChIKey of 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid?
The InChIKey is IVTAWJNNDROLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c16-10(17)6-14-4-2-8-7(11(14)18)5-12-9-1-3-13-15(8)9/h1-5H,6H2,(H,16,17).
What are the key properties of 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid?
2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid has a molecular weight of 244.21 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid is sourced from PubChem (CID 3073309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).