2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one

C15H9N3O4 — CID 135506549

IUPAC2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one
SMILESO=c1cc(-c2ccc3n[nH]nc3c2)oc2c(O)c(O)ccc12
InChIInChI=1S/C15H9N3O4/c19-11-4-2-8-12(20)6-13(22-15(8)14(11)21)7-1-3-9-10(5-7)17-18-16-9/h1-6,19,21H,(H,16,17,18)
InChIKeyKXCJCQXVMZXNFS-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.14
Rot. Bonds1

About 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one

2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one (PubChem CID 135506549) has the molecular formula C15H9N3O4 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one
PubChem CID135506549
Molecular FormulaC15H9N3O4
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Name2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one
SMILESO=c1cc(-c2ccc3n[nH]nc3c2)oc2c(O)c(O)ccc12
InChIInChI=1S/C15H9N3O4/c19-11-4-2-8-12(20)6-13(22-15(8)14(11)21)7-1-3-9-10(5-7)17-18-16-9/h1-6,19,21H,(H,16,17,18)
InChIKeyKXCJCQXVMZXNFS-UHFFFAOYSA-N
XLogP2.14
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
bis(dihydroxy(oxo)phosphanium);7,8-dihydroxy-2-phenylchromen-4-one
CID 175725603
2-[4-(dimethylamino)-3-fluorophenyl]-7,8-dihydroxychromen-4-one
CID 54760248
2-[3-(dimethylamino)phenyl]-7,8-dihydroxychromen-4-one
CID 67609078
7-hydroxy-2-(4-hydroxy-3-propylphenyl)-8-propylchromen-4-one
CID 70072190
7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
CID 164861250
2-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-8-methylchromen-4-one
CID 70071664
7-hydroxy-8-[[7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-2-(4-methoxyphenyl)chromen-4-one
CID 91431770
7-hydroxy-8-nitro-2-(4-nitrophenyl)chromen-4-one
CID 10381816
8-butyl-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 70069758
6,7,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 14825139
7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-olate
CID 164575986

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one?
The IUPAC name of 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one (CID 135506549) is 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one.
What is the SMILES notation for 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one?
The canonical SMILES for 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one is O=c1cc(-c2ccc3n[nH]nc3c2)oc2c(O)c(O)ccc12.
What is the InChIKey of 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one?
The InChIKey is KXCJCQXVMZXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O4/c19-11-4-2-8-12(20)6-13(22-15(8)14(11)21)7-1-3-9-10(5-7)17-18-16-9/h1-6,19,21H,(H,16,17,18).
What are the key properties of 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one?
2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one has a molecular weight of 295.25 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yl)-7,8-dihydroxychromen-4-one is sourced from PubChem (CID 135506549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).