2,3,4,7-tetrahydroazocine

C7H11N — CID 57219416

IUPAC2,3,4,7-tetrahydroazocine
SMILESC1=CCCC/N=C\C1
InChIInChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h1-2,6H,3-5,7H2/b2-1?,8-6-
InChIKeyNOLMSEUFVUSITB-CDRUPGDFSA-N
MW109.17 g/mol
LogP1.80
Rot. Bonds

About 2,3,4,7-tetrahydroazocine

2,3,4,7-tetrahydroazocine (PubChem CID 57219416) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 2,3,4,7-tetrahydroazocine.

Molecular Properties

Compound Name2,3,4,7-tetrahydroazocine
PubChem CID57219416
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name2,3,4,7-tetrahydroazocine
SMILESC1=CCCC/N=C\C1
InChIInChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h1-2,6H,3-5,7H2/b2-1?,8-6-
InChIKeyNOLMSEUFVUSITB-CDRUPGDFSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Azacycloheptadiene
CID 18424402
2,7-Dihydroazocine
CID 53774889
(4Z,8Z)-1-azacyclododeca-4,8,12-triene
CID 20405358
(6Z)-2,3,4,5-tetrahydroazocine
CID 22238061
3,4-Dihydroazocine
CID 53716428
2,3,4,5-Tetrahydroazocine
CID 53808541
1-Azacyclododeca-4,8,12-triene
CID 53824618
3,6-dihydro-2H-azepine
CID 57008332
(4E)-1-azacyclododeca-4,8,12-triene
CID 70482767
5,6-dihydro-2H-azepine
CID 90812377
2,3,6,7-Tetrahydroazocine
CID 90855365
N-methylhex-3-en-1-imine
CID 91029096

Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydroazocine?
The IUPAC name of 2,3,4,7-tetrahydroazocine (CID 57219416) is 2,3,4,7-tetrahydroazocine.
What is the SMILES notation for 2,3,4,7-tetrahydroazocine?
The canonical SMILES for 2,3,4,7-tetrahydroazocine is C1=CCCC/N=C\C1.
What is the InChIKey of 2,3,4,7-tetrahydroazocine?
The InChIKey is NOLMSEUFVUSITB-CDRUPGDFSA-N. The full InChI is InChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h1-2,6H,3-5,7H2/b2-1?,8-6-.
What are the key properties of 2,3,4,7-tetrahydroazocine?
2,3,4,7-tetrahydroazocine has a molecular weight of 109.17 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydroazocine is sourced from PubChem (CID 57219416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).