3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine

C12H14BrFN2O3 — CID 147982064

IUPAC3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine
SMILESCC1(F)CCC(Oc2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C12H14BrFN2O3/c1-12(14)4-2-9(3-5-12)19-11-10(13)6-8(7-15-11)16(17)18/h6-7,9H,2-5H2,1H3
InChIKeyITKKJCYJWDLDID-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.80
Rot. Bonds3

About 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine

3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine (PubChem CID 147982064) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine.

Molecular Properties

Compound Name3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine
PubChem CID147982064
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine
SMILESCC1(F)CCC(Oc2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C12H14BrFN2O3/c1-12(14)4-2-9(3-5-12)19-11-10(13)6-8(7-15-11)16(17)18/h6-7,9H,2-5H2,1H3
InChIKeyITKKJCYJWDLDID-UHFFFAOYSA-N
XLogP3.80
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.80
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'}

Analyze 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-nitro-2-(oxetan-3-yloxy)pyridine
CID 155387445
3-bromo-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 79523632
2-cyclohexyloxy-3-fluoro-5-nitropyridine
CID 176696407
3-bromo-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 53407765
methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 58230921
3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine
CID 158990444
3-bromo-5-nitro-2-[[(2S)-piperidin-2-yl]methoxy]pyridine
CID 177197280
4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 58231059
3-bromo-2-(difluoromethyl)-5-nitropyridine
CID 130095069
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
3-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
3-bromo-2-(5-bromo-2-chlorophenoxy)-5-nitropyridine
CID 79534868

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine?
The IUPAC name of 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine (CID 147982064) is 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine.
What is the SMILES notation for 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine?
The canonical SMILES for 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine is CC1(F)CCC(Oc2ncc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine?
The InChIKey is ITKKJCYJWDLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-12(14)4-2-9(3-5-12)19-11-10(13)6-8(7-15-11)16(17)18/h6-7,9H,2-5H2,1H3.
What are the key properties of 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine?
3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine has a molecular weight of 333.16 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine is sourced from PubChem (CID 147982064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).