5a,9a-dihydro-3H-1,4-benzodiazepine

C9H10N2 — CID 91004944

IUPAC5a,9a-dihydro-3H-1,4-benzodiazepine
SMILESC1=CC2C=NCC=NC2C=C1
InChIInChI=1S/C9H10N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-9H,5H2
InChIKeyHDSXFHRNVPSYME-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.25
Rot. Bonds

About 5a,9a-dihydro-3H-1,4-benzodiazepine

5a,9a-dihydro-3H-1,4-benzodiazepine (PubChem CID 91004944) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 5a,9a-dihydro-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name5a,9a-dihydro-3H-1,4-benzodiazepine
PubChem CID91004944
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name5a,9a-dihydro-3H-1,4-benzodiazepine
SMILESC1=CC2C=NCC=NC2C=C1
InChIInChI=1S/C9H10N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-9H,5H2
InChIKeyHDSXFHRNVPSYME-UHFFFAOYSA-N
XLogP1.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5a,9a-dihydro-3H-1,4-benzodiazepine?
The IUPAC name of 5a,9a-dihydro-3H-1,4-benzodiazepine (CID 91004944) is 5a,9a-dihydro-3H-1,4-benzodiazepine.
What is the SMILES notation for 5a,9a-dihydro-3H-1,4-benzodiazepine?
The canonical SMILES for 5a,9a-dihydro-3H-1,4-benzodiazepine is C1=CC2C=NCC=NC2C=C1.
What is the InChIKey of 5a,9a-dihydro-3H-1,4-benzodiazepine?
The InChIKey is HDSXFHRNVPSYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-4,6-9H,5H2.
What are the key properties of 5a,9a-dihydro-3H-1,4-benzodiazepine?
5a,9a-dihydro-3H-1,4-benzodiazepine has a molecular weight of 146.19 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-dihydro-3H-1,4-benzodiazepine is sourced from PubChem (CID 91004944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).