8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one

C12H9BrN6O2 — CID 135507118

IUPAC8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2nc(NN=Cc3cc(Br)ccc3O)[nH]c12
InChIInChI=1S/C12H9BrN6O2/c13-7-1-2-8(20)6(3-7)4-16-19-12-17-9-10(18-12)14-5-15-11(9)21/h1-5,20H,(H3,14,15,17,18,19,21)
InChIKeyYOOYBLXCWSUITM-UHFFFAOYSA-N
MW349.15 g/mol
LogP1.56
Rot. Bonds3

About 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one

8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one (PubChem CID 135507118) has the molecular formula C12H9BrN6O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one
PubChem CID135507118
Molecular FormulaC12H9BrN6O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2nc(NN=Cc3cc(Br)ccc3O)[nH]c12
InChIInChI=1S/C12H9BrN6O2/c13-7-1-2-8(20)6(3-7)4-16-19-12-17-9-10(18-12)14-5-15-11(9)21/h1-5,20H,(H3,14,15,17,18,19,21)
InChIKeyYOOYBLXCWSUITM-UHFFFAOYSA-N
XLogP1.56
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one?
The IUPAC name of 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one (CID 135507118) is 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one is O=c1[nH]cnc2nc(NN=Cc3cc(Br)ccc3O)[nH]c12.
What is the InChIKey of 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one?
The InChIKey is YOOYBLXCWSUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O2/c13-7-1-2-8(20)6(3-7)4-16-19-12-17-9-10(18-12)14-5-15-11(9)21/h1-5,20H,(H3,14,15,17,18,19,21).
What are the key properties of 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one?
8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one has a molecular weight of 349.15 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135507118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).