6,7,8,9-tetrahydro-3H-1,2-benzodiazepine

C9H12N2 — CID 66579751

IUPAC6,7,8,9-tetrahydro-3H-1,2-benzodiazepine
SMILESC1CCC2=C(C1)C=CCN=N2
InChIInChI=1S/C9H12N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h3,5H,1-2,4,6-7H2
InChIKeyLKCMHIMDRWNDJB-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.10
Rot. Bonds

About 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine

6,7,8,9-tetrahydro-3H-1,2-benzodiazepine (PubChem CID 66579751) has the molecular formula C9H12N2 and a molecular weight of 148.20 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-3H-1,2-benzodiazepine
PubChem CID66579751
Molecular FormulaC9H12N2
Molecular Weight148.20 g/mol
Exact Mass148.10
IUPAC Name6,7,8,9-tetrahydro-3H-1,2-benzodiazepine
SMILESC1CCC2=C(C1)C=CCN=N2
InChIInChI=1S/C9H12N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h3,5H,1-2,4,6-7H2
InChIKeyLKCMHIMDRWNDJB-UHFFFAOYSA-N
XLogP2.10
TPSA24.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity236

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine?
The IUPAC name of 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine (CID 66579751) is 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine.
What is the SMILES notation for 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine?
The canonical SMILES for 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine is C1CCC2=C(C1)C=CCN=N2.
What is the InChIKey of 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine?
The InChIKey is LKCMHIMDRWNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h3,5H,1-2,4,6-7H2.
What are the key properties of 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine?
6,7,8,9-tetrahydro-3H-1,2-benzodiazepine has a molecular weight of 148.20 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-3H-1,2-benzodiazepine is sourced from PubChem (CID 66579751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).