5-bromo-2-methoxy-4-methyl-3-nitropyridine

C7H7BrN2O3 — CID 40786909

IUPAC5-bromo-2-methoxy-4-methyl-3-nitropyridine
SMILESCOc1ncc(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H7BrN2O3/c1-4-5(8)3-9-7(13-2)6(4)10(11)12/h3H,1-2H3
InChIKeyBGDKJBCVNNWITN-UHFFFAOYSA-N
MW247.05 g/mol
LogP2.07
Rot. Bonds2

About 5-bromo-2-methoxy-4-methyl-3-nitropyridine

5-bromo-2-methoxy-4-methyl-3-nitropyridine (PubChem CID 40786909) has the molecular formula C7H7BrN2O3 and a molecular weight of 247.05 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-methyl-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-methyl-3-nitropyridine
PubChem CID40786909
Molecular FormulaC7H7BrN2O3
Molecular Weight247.05 g/mol
Exact Mass245.96
IUPAC Name5-bromo-2-methoxy-4-methyl-3-nitropyridine
SMILESCOc1ncc(Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H7BrN2O3/c1-4-5(8)3-9-7(13-2)6(4)10(11)12/h3H,1-2H3
InChIKeyBGDKJBCVNNWITN-UHFFFAOYSA-N
XLogP2.07
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.05
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-2-methoxy-4-methyl-3-nitropyridine?
The IUPAC name of 5-bromo-2-methoxy-4-methyl-3-nitropyridine (CID 40786909) is 5-bromo-2-methoxy-4-methyl-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-methoxy-4-methyl-3-nitropyridine?
The canonical SMILES for 5-bromo-2-methoxy-4-methyl-3-nitropyridine is COc1ncc(Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-methoxy-4-methyl-3-nitropyridine?
The InChIKey is BGDKJBCVNNWITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O3/c1-4-5(8)3-9-7(13-2)6(4)10(11)12/h3H,1-2H3.
What are the key properties of 5-bromo-2-methoxy-4-methyl-3-nitropyridine?
5-bromo-2-methoxy-4-methyl-3-nitropyridine has a molecular weight of 247.05 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-methyl-3-nitropyridine is sourced from PubChem (CID 40786909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).