(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate

C13H16ClNO2 — CID 116628352

IUPAC(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
SMILESCC1CCCCC1OC(=O)c1cnccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-9-4-2-3-5-12(9)17-13(16)10-8-15-7-6-11(10)14/h6-9,12H,2-5H2,1H3
InChIKeyCCFMRLBUHMTNPF-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.47
Rot. Bonds2

About (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate

(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate (PubChem CID 116628352) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
PubChem CID116628352
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
SMILESCC1CCCCC1OC(=O)c1cnccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-9-4-2-3-5-12(9)17-13(16)10-8-15-7-6-11(10)14/h6-9,12H,2-5H2,1H3
InChIKeyCCFMRLBUHMTNPF-UHFFFAOYSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Isopropyl nicotinate
CID 68379
Butyl nicotinate
CID 81353
Myristyl Nicotinate
CID 531641
Octyl nicotinate
CID 96462
Nicotinic acid, pentyl ester
CID 348507
trans-3,3,5-Trimethylcyclohexyl nicotinate
CID 10444661
Propyl nicotinate
CID 24331
Benzyl 2-chloropyridine-3-carboxylate
CID 2111911

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate?
The IUPAC name of (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate (CID 116628352) is (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate.
What is the SMILES notation for (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate?
The canonical SMILES for (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate is CC1CCCCC1OC(=O)c1cnccc1Cl.
What is the InChIKey of (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate?
The InChIKey is CCFMRLBUHMTNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-4-2-3-5-12(9)17-13(16)10-8-15-7-6-11(10)14/h6-9,12H,2-5H2,1H3.
What are the key properties of (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate?
(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 4-chloropyridine-3-carboxylate is sourced from PubChem (CID 116628352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).