3-bromo-4-methyl-5-nitropyridine

C6H5BrN2O2 — CID 12510054

IUPAC3-bromo-4-methyl-5-nitropyridine
SMILESCc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O2/c1-4-5(7)2-8-3-6(4)9(10)11/h2-3H,1H3
InChIKeyWFCIQRPATFRBOY-UHFFFAOYSA-N
MW217.02 g/mol
LogP2.06
Rot. Bonds1

About 3-bromo-4-methyl-5-nitropyridine

3-bromo-4-methyl-5-nitropyridine (PubChem CID 12510054) has the molecular formula C6H5BrN2O2 and a molecular weight of 217.02 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitropyridine.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitropyridine
PubChem CID12510054
Molecular FormulaC6H5BrN2O2
Molecular Weight217.02 g/mol
Exact Mass215.95
IUPAC Name3-bromo-4-methyl-5-nitropyridine
SMILESCc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C6H5BrN2O2/c1-4-5(7)2-8-3-6(4)9(10)11/h2-3H,1H3
InChIKeyWFCIQRPATFRBOY-UHFFFAOYSA-N
XLogP2.06
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.02
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-4-methyl-5-nitropyridine?
The IUPAC name of 3-bromo-4-methyl-5-nitropyridine (CID 12510054) is 3-bromo-4-methyl-5-nitropyridine.
What is the SMILES notation for 3-bromo-4-methyl-5-nitropyridine?
The canonical SMILES for 3-bromo-4-methyl-5-nitropyridine is Cc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-methyl-5-nitropyridine?
The InChIKey is WFCIQRPATFRBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2/c1-4-5(7)2-8-3-6(4)9(10)11/h2-3H,1H3.
What are the key properties of 3-bromo-4-methyl-5-nitropyridine?
3-bromo-4-methyl-5-nitropyridine has a molecular weight of 217.02 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-nitropyridine is sourced from PubChem (CID 12510054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).