(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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Related Compounds

CID 10444661
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CID 2111911
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CID 254249
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CID 2799611
CID 2799611
CID 71854
CID 71854
CID 533049
CID 533049
CID 2392805
CID 2392805
CID 2429893
CID 2429893
CID 24686842
CID 24686842
CID 976284
CID 976284
CID 600045
CID 600045
CID 2782166
CID 2782166

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).