4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol

C17H12BrN7O3 — CID 136878208

IUPAC4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
SMILESOc1ccc(/C=N\Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1O
InChIInChI=1S/C17H12BrN7O3/c18-10-2-1-3-11(7-10)20-14-15(22-17-16(21-14)24-28-25-17)23-19-8-9-4-5-12(26)13(27)6-9/h1-8,26-27H,(H,20,21,24)(H,22,23,25)/b19-8-
InChIKeyVDCUYHCYJUWJOO-UWVJOHFNSA-N
MW442.23 g/mol
LogP3.38
Rot. Bonds5

About 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol

4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol (PubChem CID 136878208) has the molecular formula C17H12BrN7O3 and a molecular weight of 442.23 g/mol. Its IUPAC name is 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
PubChem CID136878208
Molecular FormulaC17H12BrN7O3
Molecular Weight442.23 g/mol
Exact Mass441.02
IUPAC Name4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
SMILESOc1ccc(/C=N\Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1O
InChIInChI=1S/C17H12BrN7O3/c18-10-2-1-3-11(7-10)20-14-15(22-17-16(21-14)24-28-25-17)23-19-8-9-4-5-12(26)13(27)6-9/h1-8,26-27H,(H,20,21,24)(H,22,23,25)/b19-8-
InChIKeyVDCUYHCYJUWJOO-UWVJOHFNSA-N
XLogP3.38
TPSA141.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(3-bromophenyl)-5-N-[(2,5-dibromophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4583723
4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135536213
6-N-(3-bromophenyl)-5-N-(3,4-dimethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4913938
4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
CID 135479776
4-[(Z)-[[5-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]hydrazinylidene]methyl]phenol
CID 135958634
5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 85032938
6-N-benzyl-5-N-(3-bromophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 564126
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
4-[(E)-[(3-chlorophenyl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135730470
ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
CID 85033706
2-[[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 3099787
2-bromo-4-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 135683062

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The IUPAC name of 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol (CID 136878208) is 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol is Oc1ccc(/C=N\Nc2nc3nonc3nc2Nc2cccc(Br)c2)cc1O.
What is the InChIKey of 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol?
The InChIKey is VDCUYHCYJUWJOO-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H12BrN7O3/c18-10-2-1-3-11(7-10)20-14-15(22-17-16(21-14)24-28-25-17)23-19-8-9-4-5-12(26)13(27)6-9/h1-8,26-27H,(H,20,21,24)(H,22,23,25)/b19-8-.
What are the key properties of 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol?
4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol has a molecular weight of 442.23 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol is sourced from PubChem (CID 136878208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).