1,2,3,4,5,6-hexahydro-1,6-benzodiazocine

C10H14N2 — CID 2771763

IUPAC1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
SMILESc1ccc2c(c1)NCCCCN2
InChIInChI=1S/C10H14N2/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-2,5-6,11-12H,3-4,7-8H2
InChIKeyRFRZYBRMESKXKP-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.30
Rot. Bonds

About 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine

1,2,3,4,5,6-hexahydro-1,6-benzodiazocine (PubChem CID 2771763) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
PubChem CID2771763
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
SMILESc1ccc2c(c1)NCCCCN2
InChIInChI=1S/C10H14N2/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-2,5-6,11-12H,3-4,7-8H2
InChIKeyRFRZYBRMESKXKP-UHFFFAOYSA-N
XLogP2.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine?
The IUPAC name of 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine (CID 2771763) is 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine.
What is the SMILES notation for 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine?
The canonical SMILES for 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine is c1ccc2c(c1)NCCCCN2.
What is the InChIKey of 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine?
The InChIKey is RFRZYBRMESKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-2-6-10-9(5-1)11-7-3-4-8-12-10/h1-2,5-6,11-12H,3-4,7-8H2.
What are the key properties of 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine?
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine has a molecular weight of 162.24 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydro-1,6-benzodiazocine is sourced from PubChem (CID 2771763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).