(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate

C14H18BrNO2 — CID 114036367

IUPAC(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate
SMILESCC1CC(C)CC(OC(=O)c2cccnc2Br)C1
InChIInChI=1S/C14H18BrNO2/c1-9-6-10(2)8-11(7-9)18-14(17)12-4-3-5-16-13(12)15/h3-5,9-11H,6-8H2,1-2H3
InChIKeyUQYLLEVESGXRPC-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.83
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate

(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate (PubChem CID 114036367) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate
PubChem CID114036367
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate
SMILESCC1CC(C)CC(OC(=O)c2cccnc2Br)C1
InChIInChI=1S/C14H18BrNO2/c1-9-6-10(2)8-11(7-9)18-14(17)12-4-3-5-16-13(12)15/h3-5,9-11H,6-8H2,1-2H3
InChIKeyUQYLLEVESGXRPC-UHFFFAOYSA-N
XLogP3.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.83
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

(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
CID 64733997
(3,5-dimethylcyclohexyl) 3-aminopyridine-2-carboxylate
CID 104743120
(3,5-dimethylcyclohexyl) 2-(methylamino)benzoate
CID 64731834
(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
CID 107018891
(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
CID 107018897
(2-bromo-3-pyridinyl)-(2,4-dimethylpyrrolidin-1-yl)methanone
CID 103755536
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
2-cyclobutylethyl 2-bromopyridine-3-carboxylate
CID 106206637
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439
(3,5-dimethylcyclohexyl) 6-aminopyridine-3-carboxylate
CID 64732823
(2-bromo-3-pyridinyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103755683

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate?
The IUPAC name of (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate (CID 114036367) is (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate is CC1CC(C)CC(OC(=O)c2cccnc2Br)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate?
The InChIKey is UQYLLEVESGXRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-10(2)8-11(7-9)18-14(17)12-4-3-5-16-13(12)15/h3-5,9-11H,6-8H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate?
(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate is sourced from PubChem (CID 114036367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).