[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid

C15H8BClN4O5 — CID 168994803

IUPAC[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid
SMILESO=c1oc2ccc(Cl)cc2cc1-c1nc(-c2cnc(B(O)O)cn2)no1
InChIInChI=1S/C15H8BClN4O5/c17-8-1-2-11-7(3-8)4-9(15(22)25-11)14-20-13(21-26-14)10-5-19-12(6-18-10)16(23)24/h1-6,23-24H
InChIKeyWLVGHXZEYBMVKK-UHFFFAOYSA-N
MW370.52 g/mol
LogP0.63
Rot. Bonds3

About [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid

[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid (PubChem CID 168994803) has the molecular formula C15H8BClN4O5 and a molecular weight of 370.52 g/mol. Its IUPAC name is [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid
PubChem CID168994803
Molecular FormulaC15H8BClN4O5
Molecular Weight370.52 g/mol
Exact Mass370.03
IUPAC Name[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid
SMILESO=c1oc2ccc(Cl)cc2cc1-c1nc(-c2cnc(B(O)O)cn2)no1
InChIInChI=1S/C15H8BClN4O5/c17-8-1-2-11-7(3-8)4-9(15(22)25-11)14-20-13(21-26-14)10-5-19-12(6-18-10)16(23)24/h1-6,23-24H
InChIKeyWLVGHXZEYBMVKK-UHFFFAOYSA-N
XLogP0.63
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 168994815
6-chloro-3-hydroxychromen-2-one
CID 15339907
6-bromo-3-[5-(5-chloro-2-hydroxybenzoyl)-2-pyridinyl]chromen-2-one
CID 71816513
6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 2307482
2-(6-chloro-2-oxochromen-3-yl)benzoic acid
CID 23968320
methanol;6-methyl-3-[3-(5-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 168994885
3-(4-aminophenyl)-6-chlorochromen-2-one
CID 86096561
6-chloro-3-(1H-pyrazol-5-yl)chromen-2-one
CID 21465611
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250
6-chloro-3-[2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
CID 46395046

Frequently Asked Questions

What is the IUPAC name of [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid?
The IUPAC name of [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid (CID 168994803) is [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid.
What is the SMILES notation for [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid?
The canonical SMILES for [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid is O=c1oc2ccc(Cl)cc2cc1-c1nc(-c2cnc(B(O)O)cn2)no1.
What is the InChIKey of [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid?
The InChIKey is WLVGHXZEYBMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BClN4O5/c17-8-1-2-11-7(3-8)4-9(15(22)25-11)14-20-13(21-26-14)10-5-19-12(6-18-10)16(23)24/h1-6,23-24H.
What are the key properties of [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid?
[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid has a molecular weight of 370.52 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid is sourced from PubChem (CID 168994803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).