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

C14H18ClNO2 — CID 64733997

IUPAC(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
SMILESCC1CC(C)CC(OC(=O)c2cccnc2Cl)C1
InChIInChI=1S/C14H18ClNO2/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
InChIKeyZZGTZZDHZKHBOG-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.72
Rot. Bonds2

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

(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate (PubChem CID 64733997) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
PubChem CID64733997
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
SMILESCC1CC(C)CC(OC(=O)c2cccnc2Cl)C1
InChIInChI=1S/C14H18ClNO2/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
InChIKeyZZGTZZDHZKHBOG-UHFFFAOYSA-N
XLogP3.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.72
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-bromopyridine-3-carboxylate
CID 114036367
(3,5-dimethylcyclohexyl) 3-aminopyridine-2-carboxylate
CID 104743120
(3,5-dimethylcyclohexyl) 2-(methylamino)benzoate
CID 64731834
(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
CID 107018891
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
CID 107018897

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate?
The IUPAC name of (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate (CID 64733997) is (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate is CC1CC(C)CC(OC(=O)c2cccnc2Cl)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate?
The InChIKey is ZZGTZZDHZKHBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/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-chloropyridine-3-carboxylate?
(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.72, 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-chloropyridine-3-carboxylate is sourced from PubChem (CID 64733997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).