5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine

C13H12N2 — CID 173062828

IUPAC5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine
SMILESC1=CC2=CNC3C=CC=CC3=NC2C=C1
InChIInChI=1S/C13H12N2/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15-11/h1-9,11-12,14H
InChIKeyYMNMZYHTPLDLQH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.90
Rot. Bonds

About 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine

5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine (PubChem CID 173062828) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine
PubChem CID173062828
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine
SMILESC1=CC2=CNC3C=CC=CC3=NC2C=C1
InChIInChI=1S/C13H12N2/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15-11/h1-9,11-12,14H
InChIKeyYMNMZYHTPLDLQH-UHFFFAOYSA-N
XLogP1.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine?
The IUPAC name of 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine (CID 173062828) is 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine is C1=CC2=CNC3C=CC=CC3=NC2C=C1.
What is the InChIKey of 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine?
The InChIKey is YMNMZYHTPLDLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15-11/h1-9,11-12,14H.
What are the key properties of 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine?
5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine has a molecular weight of 196.25 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 173062828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).