3,4,5,6-tetrahydroazocine

C7H11N — CID 123457173

IUPAC3,4,5,6-tetrahydroazocine
SMILESC1=C/N=C\CCCC1
InChIInChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h4,6-7H,1-3,5H2/b6-4?,8-7-
InChIKeyPMIWEZYRGFULEQ-BSHKIBQKSA-N
MW109.17 g/mol
LogP2.14
Rot. Bonds

About 3,4,5,6-tetrahydroazocine

3,4,5,6-tetrahydroazocine (PubChem CID 123457173) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroazocine.

Molecular Properties

Compound Name3,4,5,6-tetrahydroazocine
PubChem CID123457173
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name3,4,5,6-tetrahydroazocine
SMILESC1=C/N=C\CCCC1
InChIInChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h4,6-7H,1-3,5H2/b6-4?,8-7-
InChIKeyPMIWEZYRGFULEQ-BSHKIBQKSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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bis(3,4-dihydropyridine);formaldehyde
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(1E,7E)-cyclododeca-1,7-diene
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4,5,6,7-tetrahydrodiazocine
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(7Z)-3,4,5,6-tetrahydrodiazocine
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(2S)-2-aminopropanoic acid;3,4-dihydropyridine
CID 90002544
(1Z,9E)-cyclooctadeca-1,9-diene
CID 143896650
(1E,8E)-cyclotetradeca-1,8-diene
CID 638080
(5Z)-cyclodeca-1,5-diene
CID 97293620
(1E)-cyclooctadeca-1,8-diene
CID 173129359
cyclopentadecene
CID 5463009
(1Z,9E,17E)-cyclotetracosa-1,9,17-triene
CID 153422638

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroazocine?
The IUPAC name of 3,4,5,6-tetrahydroazocine (CID 123457173) is 3,4,5,6-tetrahydroazocine.
What is the SMILES notation for 3,4,5,6-tetrahydroazocine?
The canonical SMILES for 3,4,5,6-tetrahydroazocine is C1=C/N=C\CCCC1.
What is the InChIKey of 3,4,5,6-tetrahydroazocine?
The InChIKey is PMIWEZYRGFULEQ-BSHKIBQKSA-N. The full InChI is InChI=1S/C7H11N/c1-2-4-6-8-7-5-3-1/h4,6-7H,1-3,5H2/b6-4?,8-7-.
What are the key properties of 3,4,5,6-tetrahydroazocine?
3,4,5,6-tetrahydroazocine has a molecular weight of 109.17 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroazocine is sourced from PubChem (CID 123457173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).