(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate

C16H20ClNO2 — CID 78994795

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(Cl)cn1)C2
InChIInChI=1S/C16H20ClNO2/c1-15(2)10-6-7-16(15,3)13(8-10)20-14(19)12-5-4-11(17)9-18-12/h4-5,9-10,13H,6-8H2,1-3H3
InChIKeyODKPHGCJBFVKGO-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.11
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate (PubChem CID 78994795) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
PubChem CID78994795
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccc(Cl)cn1)C2
InChIInChI=1S/C16H20ClNO2/c1-15(2)10-6-7-16(15,3)13(8-10)20-14(19)12-5-4-11(17)9-18-12/h4-5,9-10,13H,6-8H2,1-3H3
InChIKeyODKPHGCJBFVKGO-UHFFFAOYSA-N
XLogP4.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate (CID 78994795) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)c1ccc(Cl)cn1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate?
The InChIKey is ODKPHGCJBFVKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-15(2)10-6-7-16(15,3)13(8-10)20-14(19)12-5-4-11(17)9-18-12/h4-5,9-10,13H,6-8H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate has a molecular weight of 293.79 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate is sourced from PubChem (CID 78994795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).