(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate

C14H18BrNO2 — CID 66463763

IUPAC(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate
SMILESCCC1CCCC(OC(=O)c2ccc(Br)nc2)C1
InChIInChI=1S/C14H18BrNO2/c1-2-10-4-3-5-12(8-10)18-14(17)11-6-7-13(15)16-9-11/h6-7,9-10,12H,2-5,8H2,1H3
InChIKeyZIQIARRUPFDZBY-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.97
Rot. Bonds3

About (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate

(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate (PubChem CID 66463763) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate
PubChem CID66463763
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate
SMILESCCC1CCCC(OC(=O)c2ccc(Br)nc2)C1
InChIInChI=1S/C14H18BrNO2/c1-2-10-4-3-5-12(8-10)18-14(17)11-6-7-13(15)16-9-11/h6-7,9-10,12H,2-5,8H2,1H3
InChIKeyZIQIARRUPFDZBY-UHFFFAOYSA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate?
The IUPAC name of (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate (CID 66463763) is (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate.
What is the SMILES notation for (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate?
The canonical SMILES for (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate is CCC1CCCC(OC(=O)c2ccc(Br)nc2)C1.
What is the InChIKey of (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate?
The InChIKey is ZIQIARRUPFDZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-10-4-3-5-12(8-10)18-14(17)11-6-7-13(15)16-9-11/h6-7,9-10,12H,2-5,8H2,1H3.
What are the key properties of (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate?
(3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclohexyl) 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 66463763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).