(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate

C14H17Cl2NO2 — CID 114342667

IUPAC(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
SMILESCC1(C)CCC(OC(=O)c2cnc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-14(2)5-3-10(4-6-14)19-13(18)9-7-11(15)12(16)17-8-9/h7-8,10H,3-6H2,1-2H3
InChIKeyOKAUWXDUADMZLV-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.51
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate

(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate (PubChem CID 114342667) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
PubChem CID114342667
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate
SMILESCC1(C)CCC(OC(=O)c2cnc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-14(2)5-3-10(4-6-14)19-13(18)9-7-11(15)12(16)17-8-9/h7-8,10H,3-6H2,1-2H3
InChIKeyOKAUWXDUADMZLV-UHFFFAOYSA-N
XLogP4.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.51
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 (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate (CID 114342667) is (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate is CC1(C)CCC(OC(=O)c2cnc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate?
The InChIKey is OKAUWXDUADMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-14(2)5-3-10(4-6-14)19-13(18)9-7-11(15)12(16)17-8-9/h7-8,10H,3-6H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate?
(4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate has a molecular weight of 302.20 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 114342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).