5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one

C12H7N3O4 — CID 138858081

IUPAC5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one
SMILESO=c1ccc2c(O)cc(O)c(-c3ccnnn3)c2o1
InChIInChI=1S/C12H7N3O4/c16-8-5-9(17)11(7-3-4-13-15-14-7)12-6(8)1-2-10(18)19-12/h1-5,16-17H
InChIKeyWUXALRLMMCHRIY-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.06
Rot. Bonds1

About 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one

5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one (PubChem CID 138858081) has the molecular formula C12H7N3O4 and a molecular weight of 257.20 g/mol. Its IUPAC name is 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one
PubChem CID138858081
Molecular FormulaC12H7N3O4
Molecular Weight257.20 g/mol
Exact Mass257.04
IUPAC Name5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one
SMILESO=c1ccc2c(O)cc(O)c(-c3ccnnn3)c2o1
InChIInChI=1S/C12H7N3O4/c16-8-5-9(17)11(7-3-4-13-15-14-7)12-6(8)1-2-10(18)19-12/h1-5,16-17H
InChIKeyWUXALRLMMCHRIY-UHFFFAOYSA-N
XLogP1.06
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one?
The IUPAC name of 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one (CID 138858081) is 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one?
The canonical SMILES for 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one is O=c1ccc2c(O)cc(O)c(-c3ccnnn3)c2o1.
What is the InChIKey of 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one?
The InChIKey is WUXALRLMMCHRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c16-8-5-9(17)11(7-3-4-13-15-14-7)12-6(8)1-2-10(18)19-12/h1-5,16-17H.
What are the key properties of 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one?
5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one has a molecular weight of 257.20 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-(triazin-4-yl)chromen-2-one is sourced from PubChem (CID 138858081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).