(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate

C13H15Cl2NO2 — CID 106994582

IUPAC(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate
SMILESCC1CCC(OC(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H15Cl2NO2/c1-8-2-4-9(5-3-8)18-13(17)10-6-7-11(14)16-12(10)15/h6-9H,2-5H2,1H3
InChIKeyJCVKDHIDYLDLQJ-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.12
Rot. Bonds2

About (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate

(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate (PubChem CID 106994582) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate
PubChem CID106994582
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate
SMILESCC1CCC(OC(=O)c2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H15Cl2NO2/c1-8-2-4-9(5-3-8)18-13(17)10-6-7-11(14)16-12(10)15/h6-9H,2-5H2,1H3
InChIKeyJCVKDHIDYLDLQJ-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylcyclohexyl) 2-chloroquinoline-4-carboxylate
CID 60642151
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
2-hydroxypropan-2-yl 2,6-dichloropyridine-3-carboxylate
CID 143641342
(2,6-dichloro-3-pyridinyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103714430
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
CID 175912460
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
(4-methylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
CID 60715637
(4-methylcyclohexyl) 4-chloroquinoline-2-carboxylate
CID 63841179
(4-methylcyclohexyl) 2-amino-3,6-dichlorobenzoate
CID 107051478

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate?
The IUPAC name of (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate (CID 106994582) is (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate is CC1CCC(OC(=O)c2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate?
The InChIKey is JCVKDHIDYLDLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-8-2-4-9(5-3-8)18-13(17)10-6-7-11(14)16-12(10)15/h6-9H,2-5H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate?
(4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate has a molecular weight of 288.17 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 106994582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).