2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C13H10N4O5 — CID 155560851

IUPAC2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C13H10N4O5/c18-9(19)5-16-8-4-2-1-3-7(8)11-12(16)14-13(22)17(15-11)6-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)
InChIKeyBNKNHCZDGODTSN-UHFFFAOYSA-N
MW302.25 g/mol
LogP-0.08
Rot. Bonds4

About 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 155560851) has the molecular formula C13H10N4O5 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID155560851
Molecular FormulaC13H10N4O5
Molecular Weight302.25 g/mol
Exact Mass302.07
IUPAC Name2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C13H10N4O5/c18-9(19)5-16-8-4-2-1-3-7(8)11-12(16)14-13(22)17(15-11)6-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21)
InChIKeyBNKNHCZDGODTSN-UHFFFAOYSA-N
XLogP-0.08
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 155560851) is 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is O=C(O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O.
What is the InChIKey of 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is BNKNHCZDGODTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5/c18-9(19)5-16-8-4-2-1-3-7(8)11-12(16)14-13(22)17(15-11)6-10(20)21/h1-4H,5-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 302.25 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 155560851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).