4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol

C18H14BrN7O2 — CID 135479776

IUPAC4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
SMILESCc1ccccc1Nc1nc2nonc2nc1N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C18H14BrN7O2/c1-10-4-2-3-5-13(10)21-15-16(23-18-17(22-15)25-28-26-18)24-20-9-11-8-12(19)6-7-14(11)27/h2-9,27H,1H3,(H,21,22,25)(H,23,24,26)/b20-9+
InChIKeyNRNMGTKNBQKUKI-AWQFTUOYSA-N
MW440.26 g/mol
LogP3.98
Rot. Bonds5

About 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol (PubChem CID 135479776) has the molecular formula C18H14BrN7O2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
PubChem CID135479776
Molecular FormulaC18H14BrN7O2
Molecular Weight440.26 g/mol
Exact Mass439.04
IUPAC Name4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol
SMILESCc1ccccc1Nc1nc2nonc2nc1N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C18H14BrN7O2/c1-10-4-2-3-5-13(10)21-15-16(23-18-17(22-15)25-28-26-18)24-20-9-11-8-12(19)6-7-14(11)27/h2-9,27H,1H3,(H,21,22,25)(H,23,24,26)/b20-9+
InChIKeyNRNMGTKNBQKUKI-AWQFTUOYSA-N
XLogP3.98
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-(2-methylphenyl)-5-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3099893
6-N-(3-bromophenyl)-5-N-[(2,5-dibromophenyl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4583723
4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol
CID 90721029
2-[[[6-(2,3-dimethylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135541569
5-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-6-N-(3-methylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 85032938
4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 136878208
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
4-bromo-2-[(E)-[[4-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 135509570
4-bromo-2-[(Z)-[[4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 136816742
4-bromo-2-[(Z)-[(4-methylquinolin-2-yl)hydrazinylidene]methyl]phenol
CID 135504385
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)acetamide
CID 135419703
5-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol (CID 135479776) is 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol is Cc1ccccc1Nc1nc2nonc2nc1N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
The InChIKey is NRNMGTKNBQKUKI-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14BrN7O2/c1-10-4-2-3-5-13(10)21-15-16(23-18-17(22-15)25-28-26-18)24-20-9-11-8-12(19)6-7-14(11)27/h2-9,27H,1H3,(H,21,22,25)(H,23,24,26)/b20-9+.
What are the key properties of 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol has a molecular weight of 440.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135479776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).