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

C14H12N4O4 — CID 170458606

IUPAC2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCC(=O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C14H12N4O4/c1-8(19)6-18-14(22)15-13-12(16-18)9-4-2-3-5-10(9)17(13)7-11(20)21/h2-5H,6-7H2,1H3,(H,20,21)
InChIKeyCJTMDCDQROOPNH-UHFFFAOYSA-N
MW300.27 g/mol
LogP0.42
Rot. Bonds4

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

2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 170458606) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID170458606
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCC(=O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O
InChIInChI=1S/C14H12N4O4/c1-8(19)6-18-14(22)15-13-12(16-18)9-4-2-3-5-10(9)17(13)7-11(20)21/h2-5H,6-7H2,1H3,(H,20,21)
InChIKeyCJTMDCDQROOPNH-UHFFFAOYSA-N
XLogP0.42
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 170458606) is 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is CC(=O)Cn1nc2c3ccccc3n(CC(=O)O)c2nc1=O.
What is the InChIKey of 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is CJTMDCDQROOPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c1-8(19)6-18-14(22)15-13-12(16-18)9-4-2-3-5-10(9)17(13)7-11(20)21/h2-5H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-2-(2-oxopropyl)-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 170458606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).