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

C9H16N2 — CID 67847732

IUPAC2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine
SMILESC1=C2NNCCCC2CCC1
InChIInChI=1S/C9H16N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h6,8,10-11H,1-5,7H2
InChIKeyVMLQAMUJFMTVLZ-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.56
Rot. Bonds

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

2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine (PubChem CID 67847732) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine
PubChem CID67847732
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine
SMILESC1=C2NNCCCC2CCC1
InChIInChI=1S/C9H16N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h6,8,10-11H,1-5,7H2
InChIKeyVMLQAMUJFMTVLZ-UHFFFAOYSA-N
XLogP1.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine?
The IUPAC name of 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine (CID 67847732) is 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine.
What is the SMILES notation for 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine?
The canonical SMILES for 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine is C1=C2NNCCCC2CCC1.
What is the InChIKey of 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine?
The InChIKey is VMLQAMUJFMTVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h6,8,10-11H,1-5,7H2.
What are the key properties of 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine?
2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine has a molecular weight of 152.24 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8-octahydro-1H-1,2-benzodiazepine is sourced from PubChem (CID 67847732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).