(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate

C14H18BrNO2 — CID 103889501

IUPAC(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cccc(Br)n1
InChIInChI=1S/C14H18BrNO2/c1-2-10-6-3-4-8-12(10)18-14(17)11-7-5-9-13(15)16-11/h5,7,9-10,12H,2-4,6,8H2,1H3
InChIKeyYDFCTADIFIUJNB-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.97
Rot. Bonds3

About (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate

(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate (PubChem CID 103889501) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
PubChem CID103889501
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cccc(Br)n1
InChIInChI=1S/C14H18BrNO2/c1-2-10-6-3-4-8-12(10)18-14(17)11-7-5-9-13(15)16-11/h5,7,9-10,12H,2-4,6,8H2,1H3
InChIKeyYDFCTADIFIUJNB-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 (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate?
The IUPAC name of (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate (CID 103889501) is (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate.
What is the SMILES notation for (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate?
The canonical SMILES for (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate is CCC1CCCCC1OC(=O)c1cccc(Br)n1.
What is the InChIKey of (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate?
The InChIKey is YDFCTADIFIUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-10-6-3-4-8-12(10)18-14(17)11-7-5-9-13(15)16-11/h5,7,9-10,12H,2-4,6,8H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate?
(2-ethylcyclohexyl) 6-bromopyridine-2-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 (2-ethylcyclohexyl) 6-bromopyridine-2-carboxylate is sourced from PubChem (CID 103889501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).