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

C13H12N4O4 — CID 155529294

IUPAC2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCOCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C13H12N4O4/c1-21-7-17-13(20)14-12-11(15-17)8-4-2-3-5-9(8)16(12)6-10(18)19/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyVSHQRWIXSBCKRQ-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.43
Rot. Bonds4

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

2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 155529294) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID155529294
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCOCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C13H12N4O4/c1-21-7-17-13(20)14-12-11(15-17)8-4-2-3-5-9(8)16(12)6-10(18)19/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyVSHQRWIXSBCKRQ-UHFFFAOYSA-N
XLogP0.43
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 155529294) is 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is COCn1nc2c3ccccc3n(CC(=O)O)c2nc1=O.
What is the InChIKey of 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is VSHQRWIXSBCKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-7-17-13(20)14-12-11(15-17)8-4-2-3-5-9(8)16(12)6-10(18)19/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 288.26 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethyl)-3-oxo-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 155529294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).