5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine

C16H21Cl2NO — CID 114921331

IUPAC5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine
SMILESCC1(C)C2CCC1(C)C(Oc1cc(CCl)c(Cl)cn1)C2
InChIInChI=1S/C16H21Cl2NO/c1-15(2)11-4-5-16(15,3)13(7-11)20-14-6-10(8-17)12(18)9-19-14/h6,9,11,13H,4-5,7-8H2,1-3H3
InChIKeyFQLZKZMJVDUQCZ-UHFFFAOYSA-N
MW314.26 g/mol
LogP5.07
Rot. Bonds3

About 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine

5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine (PubChem CID 114921331) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine
PubChem CID114921331
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine
SMILESCC1(C)C2CCC1(C)C(Oc1cc(CCl)c(Cl)cn1)C2
InChIInChI=1S/C16H21Cl2NO/c1-15(2)11-4-5-16(15,3)13(7-11)20-14-6-10(8-17)12(18)9-19-14/h6,9,11,13H,4-5,7-8H2,1-3H3
InChIKeyFQLZKZMJVDUQCZ-UHFFFAOYSA-N
XLogP5.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.26
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine?
The IUPAC name of 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine (CID 114921331) is 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine?
The canonical SMILES for 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine is CC1(C)C2CCC1(C)C(Oc1cc(CCl)c(Cl)cn1)C2.
What is the InChIKey of 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine?
The InChIKey is FQLZKZMJVDUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-15(2)11-4-5-16(15,3)13(7-11)20-14-6-10(8-17)12(18)9-19-14/h6,9,11,13H,4-5,7-8H2,1-3H3.
What are the key properties of 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine?
5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine has a molecular weight of 314.26 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyridine is sourced from PubChem (CID 114921331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).