4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol

C12H9BrN4O3 — CID 4559337

IUPAC4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1
InChIInChI=1S/C12H9BrN4O3/c13-9-1-3-11(18)8(5-9)6-15-16-12-4-2-10(7-14-12)17(19)20/h1-7,18H,(H,14,16)
InChIKeyZQIADEYGHBCJQP-UHFFFAOYSA-N
MW337.13 g/mol
LogP2.90
Rot. Bonds4

About 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol

4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol (PubChem CID 4559337) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
PubChem CID4559337
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1
InChIInChI=1S/C12H9BrN4O3/c13-9-1-3-11(18)8(5-9)6-15-16-12-4-2-10(7-14-12)17(19)20/h1-7,18H,(H,14,16)
InChIKeyZQIADEYGHBCJQP-UHFFFAOYSA-N
XLogP2.90
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 52.90
H-Bond Donors ≤ 52
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': 'nitro_group', '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 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol (CID 4559337) is 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(NN=Cc2cc(Br)ccc2O)nc1.
What is the InChIKey of 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The InChIKey is ZQIADEYGHBCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c13-9-1-3-11(18)8(5-9)6-15-16-12-4-2-10(7-14-12)17(19)20/h1-7,18H,(H,14,16).
What are the key properties of 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol has a molecular weight of 337.13 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 4559337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).