(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate

C24H24BBrN6O8 — CID 165094552

IUPAC(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(O)c2)cnc1N.COC(=O)c1nc(Br)cnc1N.OB(O)c1cccc(O)c1
InChIInChI=1S/C12H11N3O3.C6H7BO3.C6H6BrN3O2/c1-18-12(17)10-11(13)14-6-9(15-10)7-3-2-4-8(16)5-7;8-6-3-1-2-5(4-6)7(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h2-6,16H,1H3,(H2,13,14);1-4,8-10H;2H,1H3,(H2,8,9)
InChIKeyXGRKVYDMWUOUEN-UHFFFAOYSA-N
MW615.21 g/mol
LogP0.90
Rot. Bonds4

About (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate

(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate (PubChem CID 165094552) has the molecular formula C24H24BBrN6O8 and a molecular weight of 615.21 g/mol. Its IUPAC name is (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate
PubChem CID165094552
Molecular FormulaC24H24BBrN6O8
Molecular Weight615.21 g/mol
Exact Mass614.09
IUPAC Name(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(O)c2)cnc1N.COC(=O)c1nc(Br)cnc1N.OB(O)c1cccc(O)c1
InChIInChI=1S/C12H11N3O3.C6H7BO3.C6H6BrN3O2/c1-18-12(17)10-11(13)14-6-9(15-10)7-3-2-4-8(16)5-7;8-6-3-1-2-5(4-6)7(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h2-6,16H,1H3,(H2,13,14);1-4,8-10H;2H,1H3,(H2,8,9)
InChIKeyXGRKVYDMWUOUEN-UHFFFAOYSA-N
XLogP0.90
TPSA237.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.21
LogP ≤ 50.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate (CID 165094552) is (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2cccc(O)c2)cnc1N.COC(=O)c1nc(Br)cnc1N.OB(O)c1cccc(O)c1.
What is the InChIKey of (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate?
The InChIKey is XGRKVYDMWUOUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3.C6H7BO3.C6H6BrN3O2/c1-18-12(17)10-11(13)14-6-9(15-10)7-3-2-4-8(16)5-7;8-6-3-1-2-5(4-6)7(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h2-6,16H,1H3,(H2,13,14);1-4,8-10H;2H,1H3,(H2,8,9).
What are the key properties of (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate?
(3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate has a molecular weight of 615.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)boronic acid;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-(3-hydroxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 165094552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).