2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol

C13H10BrN3O3 — CID 1421237

IUPAC2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
SMILESCc1cc(/C=N/c2ccc(Br)cn2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c1-8-4-9(13(18)11(5-8)17(19)20)6-15-12-3-2-10(14)7-16-12/h2-7,18H,1H3/b15-6+
InChIKeyVACRYEKLOBXECP-GIDUJCDVSA-N
MW336.15 g/mol
LogP3.52
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol

2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol (PubChem CID 1421237) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
PubChem CID1421237
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
SMILESCc1cc(/C=N/c2ccc(Br)cn2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c1-8-4-9(13(18)11(5-8)17(19)20)6-15-12-3-2-10(14)7-16-12/h2-7,18H,1H3/b15-6+
InChIKeyVACRYEKLOBXECP-GIDUJCDVSA-N
XLogP3.52
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623
5-bromo-2-methylpyridine;2,4,6-trinitrophenol
CID 122359895
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
4-bromo-2-methoxy-6-[(5-methyl-2-pyridinyl)iminomethyl]phenol
CID 871909
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
4-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-6-nitrophenol
CID 2316172

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol (CID 1421237) is 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol is Cc1cc(/C=N/c2ccc(Br)cn2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol?
The InChIKey is VACRYEKLOBXECP-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-8-4-9(13(18)11(5-8)17(19)20)6-15-12-3-2-10(14)7-16-12/h2-7,18H,1H3/b15-6+.
What are the key properties of 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol?
2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol has a molecular weight of 336.15 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol is sourced from PubChem (CID 1421237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).