(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate

C13H16ClNO2 — CID 60715692

IUPAC(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
SMILESCC1CCCCC1OC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H16ClNO2/c1-9-4-2-3-5-11(9)17-13(16)10-6-7-12(14)15-8-10/h6-9,11H,2-5H2,1H3
InChIKeyQSZKSHIDUHPNCP-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.47
Rot. Bonds2

About (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate

(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate (PubChem CID 60715692) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
PubChem CID60715692
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
SMILESCC1CCCCC1OC(=O)c1ccc(Cl)nc1
InChIInChI=1S/C13H16ClNO2/c1-9-4-2-3-5-11(9)17-13(16)10-6-7-12(14)15-8-10/h6-9,11H,2-5H2,1H3
InChIKeyQSZKSHIDUHPNCP-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

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 6-chloropyridine-3-carboxylate
CID 60716124
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589662
(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
CID 116628352
(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate
CID 65379844
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
ethyl 6-(2-methylcyclohexyl)oxypyridine-3-carboxylate
CID 114074875
[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl] 6-chloropyridine-3-carboxylate
CID 1431901
(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
CID 65380249
(2-methylcyclohexyl) 3-aminopyridine-2-carboxylate
CID 113447858
(6-chloro-3-pyridinyl)-cyclopropylmethanone
CID 11550101
[(1R,2R)-2-hydroxycyclohexyl] 4-(dimethylamino)benzoate
CID 15087947
chloromethyl 6-chloropyridine-3-carboxylate
CID 22459863

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate?
The IUPAC name of (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate (CID 60715692) is (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate.
What is the SMILES notation for (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate?
The canonical SMILES for (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate is CC1CCCCC1OC(=O)c1ccc(Cl)nc1.
What is the InChIKey of (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate?
The InChIKey is QSZKSHIDUHPNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-4-2-3-5-11(9)17-13(16)10-6-7-12(14)15-8-10/h6-9,11H,2-5H2,1H3.
What are the key properties of (2-methylcyclohexyl) 6-chloropyridine-3-carboxylate?
(2-methylcyclohexyl) 6-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) 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 60715692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).