6-pentyl-2,5-benzodiazocine

C15H18N2 — CID 67860016

IUPAC6-pentyl-2,5-benzodiazocine
SMILESCCCCCC1=c2ccccc2=C/N=C\C=N/1
InChIInChI=1S/C15H18N2/c1-2-3-4-9-15-14-8-6-5-7-13(14)12-16-10-11-17-15/h5-8,10-12H,2-4,9H2,1H3/b11-10-,13-12?,15-14?,16-10-,16-12?,17-11-,17-15?
InChIKeyHGHDOURVVIRKRO-GKFAMMEHSA-N
MW226.32 g/mol
LogP2.27
Rot. Bonds4

About 6-pentyl-2,5-benzodiazocine

6-pentyl-2,5-benzodiazocine (PubChem CID 67860016) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 6-pentyl-2,5-benzodiazocine.

Molecular Properties

Compound Name6-pentyl-2,5-benzodiazocine
PubChem CID67860016
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name6-pentyl-2,5-benzodiazocine
SMILESCCCCCC1=c2ccccc2=C/N=C\C=N/1
InChIInChI=1S/C15H18N2/c1-2-3-4-9-15-14-8-6-5-7-13(14)12-16-10-11-17-15/h5-8,10-12H,2-4,9H2,1H3/b11-10-,13-12?,15-14?,16-10-,16-12?,17-11-,17-15?
InChIKeyHGHDOURVVIRKRO-GKFAMMEHSA-N
XLogP2.27
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-2,5-benzodiazocine?
The IUPAC name of 6-pentyl-2,5-benzodiazocine (CID 67860016) is 6-pentyl-2,5-benzodiazocine.
What is the SMILES notation for 6-pentyl-2,5-benzodiazocine?
The canonical SMILES for 6-pentyl-2,5-benzodiazocine is CCCCCC1=c2ccccc2=C/N=C\C=N/1.
What is the InChIKey of 6-pentyl-2,5-benzodiazocine?
The InChIKey is HGHDOURVVIRKRO-GKFAMMEHSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-3-4-9-15-14-8-6-5-7-13(14)12-16-10-11-17-15/h5-8,10-12H,2-4,9H2,1H3/b11-10-,13-12?,15-14?,16-10-,16-12?,17-11-,17-15?.
What are the key properties of 6-pentyl-2,5-benzodiazocine?
6-pentyl-2,5-benzodiazocine has a molecular weight of 226.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-2,5-benzodiazocine is sourced from PubChem (CID 67860016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).