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

C18H14BrN7O2 — CID 90721029

IUPAC4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol
SMILESCc1ccccc1Nc1nc2nonc2nc1/N=N/Cc1cc(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/h2-8,27H,9H2,1H3,(H,21,22,25)/b24-20+
InChIKeyZOYSTWCVQRXQCQ-HIXSDJFHSA-N
MW440.26 g/mol
LogP4.82
Rot. Bonds5

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

4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol (PubChem CID 90721029) has the molecular formula C18H14BrN7O2 and a molecular weight of 440.26 g/mol. Its IUPAC name is 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol
PubChem CID90721029
Molecular FormulaC18H14BrN7O2
Molecular Weight440.26 g/mol
Exact Mass439.04
IUPAC Name4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol
SMILESCc1ccccc1Nc1nc2nonc2nc1/N=N/Cc1cc(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/h2-8,27H,9H2,1H3,(H,21,22,25)/b24-20+
InChIKeyZOYSTWCVQRXQCQ-HIXSDJFHSA-N
XLogP4.82
TPSA121.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol (CID 90721029) is 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol is Cc1ccccc1Nc1nc2nonc2nc1/N=N/Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
The InChIKey is ZOYSTWCVQRXQCQ-HIXSDJFHSA-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/h2-8,27H,9H2,1H3,(H,21,22,25)/b24-20+.
What are the key properties of 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol?
4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol has a molecular weight of 440.26 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[6-(2-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]diazenyl]methyl]phenol is sourced from PubChem (CID 90721029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).