2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid

C12H11N3O3 — CID 53213448

IUPAC2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid
SMILESO=C(O)Cn1cnc2nc3c(cc2c1=O)CCC3
InChIInChI=1S/C12H11N3O3/c16-10(17)5-15-6-13-11-8(12(15)18)4-7-2-1-3-9(7)14-11/h4,6H,1-3,5H2,(H,16,17)
InChIKeyVMHUKHZLVDEALI-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.36
Rot. Bonds2

About 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid

2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid (PubChem CID 53213448) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid.

Molecular Properties

Compound Name2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid
PubChem CID53213448
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid
SMILESO=C(O)Cn1cnc2nc3c(cc2c1=O)CCC3
InChIInChI=1S/C12H11N3O3/c16-10(17)5-15-6-13-11-8(12(15)18)4-7-2-1-3-9(7)14-11/h4,6H,1-3,5H2,(H,16,17)
InChIKeyVMHUKHZLVDEALI-UHFFFAOYSA-N
XLogP0.36
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid?
The IUPAC name of 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid (CID 53213448) is 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid.
What is the SMILES notation for 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid?
The canonical SMILES for 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid is O=C(O)Cn1cnc2nc3c(cc2c1=O)CCC3.
What is the InChIKey of 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid?
The InChIKey is VMHUKHZLVDEALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-10(17)5-15-6-13-11-8(12(15)18)4-7-2-1-3-9(7)14-11/h4,6H,1-3,5H2,(H,16,17).
What are the key properties of 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid?
2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid has a molecular weight of 245.24 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxo-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),2,7,12-tetraen-11-yl)acetic acid is sourced from PubChem (CID 53213448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).