(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate

C16H22BrNO2 — CID 66462192

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc(Br)nc2)C1
InChIInChI=1S/C16H22BrNO2/c1-10(2)13-6-4-11(3)8-14(13)20-16(19)12-5-7-15(17)18-9-12/h5,7,9-11,13-14H,4,6,8H2,1-3H3
InChIKeySKIYMOYVHAKOSQ-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.46
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate (PubChem CID 66462192) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
PubChem CID66462192
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)c2ccc(Br)nc2)C1
InChIInChI=1S/C16H22BrNO2/c1-10(2)13-6-4-11(3)8-14(13)20-16(19)12-5-7-15(17)18-9-12/h5,7,9-11,13-14H,4,6,8H2,1-3H3
InChIKeySKIYMOYVHAKOSQ-UHFFFAOYSA-N
XLogP4.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
CID 22846707
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate (CID 66462192) is (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate is CC1CCC(C(C)C)C(OC(=O)c2ccc(Br)nc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate?
The InChIKey is SKIYMOYVHAKOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-10(2)13-6-4-11(3)8-14(13)20-16(19)12-5-7-15(17)18-9-12/h5,7,9-11,13-14H,4,6,8H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 66462192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).