3-cycloheptyl-2,5-dihydropyridine

C12H19N — CID 57165234

IUPAC3-cycloheptyl-2,5-dihydropyridine
SMILESC1=NCC(C2CCCCCC2)=CC1
InChIInChI=1S/C12H19N/c1-2-4-7-11(6-3-1)12-8-5-9-13-10-12/h8-9,11H,1-7,10H2
InChIKeyMWOMGKRRVJYYIF-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.36
Rot. Bonds1

About 3-cycloheptyl-2,5-dihydropyridine

3-cycloheptyl-2,5-dihydropyridine (PubChem CID 57165234) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-cycloheptyl-2,5-dihydropyridine.

Molecular Properties

Compound Name3-cycloheptyl-2,5-dihydropyridine
PubChem CID57165234
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-cycloheptyl-2,5-dihydropyridine
SMILESC1=NCC(C2CCCCCC2)=CC1
InChIInChI=1S/C12H19N/c1-2-4-7-11(6-3-1)12-8-5-9-13-10-12/h8-9,11H,1-7,10H2
InChIKeyMWOMGKRRVJYYIF-UHFFFAOYSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-2,5-dihydropyridine?
The IUPAC name of 3-cycloheptyl-2,5-dihydropyridine (CID 57165234) is 3-cycloheptyl-2,5-dihydropyridine.
What is the SMILES notation for 3-cycloheptyl-2,5-dihydropyridine?
The canonical SMILES for 3-cycloheptyl-2,5-dihydropyridine is C1=NCC(C2CCCCCC2)=CC1.
What is the InChIKey of 3-cycloheptyl-2,5-dihydropyridine?
The InChIKey is MWOMGKRRVJYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-4-7-11(6-3-1)12-8-5-9-13-10-12/h8-9,11H,1-7,10H2.
What are the key properties of 3-cycloheptyl-2,5-dihydropyridine?
3-cycloheptyl-2,5-dihydropyridine has a molecular weight of 177.29 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-2,5-dihydropyridine is sourced from PubChem (CID 57165234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).