2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine

C11H20N2 — CID 161127258

IUPAC2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine
SMILESC1=CCNCC1.C1=CCNCCC1
InChIInChI=1S/C6H11N.C5H9N/c1-2-4-6-7-5-3-1;1-2-4-6-5-3-1/h1,3,7H,2,4-6H2;1-2,6H,3-5H2
InChIKeyULSMIABSSYAAGP-UHFFFAOYSA-N
MW180.30 g/mol
LogP1.46
Rot. Bonds

About 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine

2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine (PubChem CID 161127258) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine
PubChem CID161127258
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine
SMILESC1=CCNCC1.C1=CCNCCC1
InChIInChI=1S/C6H11N.C5H9N/c1-2-4-6-7-5-3-1;1-2-4-6-5-3-1/h1,3,7H,2,4-6H2;1-2,6H,3-5H2
InChIKeyULSMIABSSYAAGP-UHFFFAOYSA-N
XLogP1.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine?
The IUPAC name of 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine (CID 161127258) is 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine is C1=CCNCC1.C1=CCNCCC1.
What is the InChIKey of 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine?
The InChIKey is ULSMIABSSYAAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C5H9N/c1-2-4-6-7-5-3-1;1-2-4-6-5-3-1/h1,3,7H,2,4-6H2;1-2,6H,3-5H2.
What are the key properties of 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine?
2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine has a molecular weight of 180.30 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 161127258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).