5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine

C8H7BrF2N2O2 — CID 130088194

IUPAC5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine
SMILESCc1ncc(CBr)c(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7BrF2N2O2/c1-4-7(13(14)15)6(8(10)11)5(2-9)3-12-4/h3,8H,2H2,1H3
InChIKeyZMLWQYUSVKOXBV-UHFFFAOYSA-N
MW281.06 g/mol
LogP3.13
Rot. Bonds3

About 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine

5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine (PubChem CID 130088194) has the molecular formula C8H7BrF2N2O2 and a molecular weight of 281.06 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine
PubChem CID130088194
Molecular FormulaC8H7BrF2N2O2
Molecular Weight281.06 g/mol
Exact Mass279.97
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine
SMILESCc1ncc(CBr)c(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H7BrF2N2O2/c1-4-7(13(14)15)6(8(10)11)5(2-9)3-12-4/h3,8H,2H2,1H3
InChIKeyZMLWQYUSVKOXBV-UHFFFAOYSA-N
XLogP3.13
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-(bromomethyl)-2-chloro-4-(difluoromethyl)-3-nitropyridine
CID 130074711
4-(difluoromethyl)-6-methyl-5-nitropyridin-3-amine
CID 130106268
2-[5-(difluoromethyl)-6-methyl-4-nitro-3-pyridinyl]acetonitrile
CID 133098760
4-(bromomethyl)-3-(difluoromethyl)-6-methyl-2-nitropyridine
CID 118824237
5-(aminomethyl)-4-(difluoromethyl)-3-nitropyridin-2-amine
CID 119016926
[4-(difluoromethyl)-6-fluoro-5-nitro-3-pyridinyl]methanamine
CID 130081363
3-bromo-4-(difluoromethyl)-2-methyl-5-nitropyridine
CID 130069118
2-bromo-3-(difluoromethyl)-5-methyl-4-nitropyridine
CID 119021197
[6-bromo-5-(difluoromethyl)-4-nitro-3-pyridinyl]methanamine
CID 130069724
(4,6-dimethyl-5-nitro-3-pyridinyl)methanol
CID 142530016
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
4-(bromomethyl)-6-(difluoromethyl)-5-nitropyridin-2-amine
CID 130106809

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine (CID 130088194) is 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine is Cc1ncc(CBr)c(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine?
The InChIKey is ZMLWQYUSVKOXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O2/c1-4-7(13(14)15)6(8(10)11)5(2-9)3-12-4/h3,8H,2H2,1H3.
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine?
5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine has a molecular weight of 281.06 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-2-methyl-3-nitropyridine is sourced from PubChem (CID 130088194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).