3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile

C11H14BrN3O2 — CID 169435046

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile
SMILESCOc1cc(CC(C)(C#N)NN)cc(Br)c1O
InChIInChI=1S/C11H14BrN3O2/c1-11(6-13,15-14)5-7-3-8(12)10(16)9(4-7)17-2/h3-4,15-16H,5,14H2,1-2H3
InChIKeyXDENTMIDHLTGBP-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.45
Rot. Bonds4

About 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile (PubChem CID 169435046) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile
PubChem CID169435046
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile
SMILESCOc1cc(CC(C)(C#N)NN)cc(Br)c1O
InChIInChI=1S/C11H14BrN3O2/c1-11(6-13,15-14)5-7-3-8(12)10(16)9(4-7)17-2/h3-4,15-16H,5,14H2,1-2H3
InChIKeyXDENTMIDHLTGBP-UHFFFAOYSA-N
XLogP1.45
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile (CID 169435046) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile is COc1cc(CC(C)(C#N)NN)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile?
The InChIKey is XDENTMIDHLTGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-11(6-13,15-14)5-7-3-8(12)10(16)9(4-7)17-2/h3-4,15-16H,5,14H2,1-2H3.
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile has a molecular weight of 300.16 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-hydrazinyl-2-methylpropanenitrile is sourced from PubChem (CID 169435046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).