2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine

C9H14N2 — CID 10419358

IUPAC2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine
SMILESC1=C2NCCCN=C2CCC1
InChIInChI=1S/C9H14N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h4,10H,1-3,5-7H2
InChIKeyHBZQKHRXQORRGY-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.49
Rot. Bonds

About 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine

2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine (PubChem CID 10419358) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine
PubChem CID10419358
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine
SMILESC1=C2NCCCN=C2CCC1
InChIInChI=1S/C9H14N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h4,10H,1-3,5-7H2
InChIKeyHBZQKHRXQORRGY-UHFFFAOYSA-N
XLogP1.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine?
The IUPAC name of 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine (CID 10419358) is 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine is C1=C2NCCCN=C2CCC1.
What is the InChIKey of 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine?
The InChIKey is HBZQKHRXQORRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h4,10H,1-3,5-7H2.
What are the key properties of 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine?
2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine has a molecular weight of 150.22 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8-hexahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 10419358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).