3H-1,5-benzodiazepine

C9H8N2 — CID 5075141

IUPAC3H-1,5-benzodiazepine
SMILESC1=Nc2ccccc2N=CC1
InChIInChI=1S/C9H8N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-7H,3H2
InChIKeyUEGQYNDBLSUUET-UHFFFAOYSA-N
MW144.18 g/mol
LogP2.49
Rot. Bonds

About 3H-1,5-benzodiazepine

3H-1,5-benzodiazepine (PubChem CID 5075141) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 3H-1,5-benzodiazepine.

Molecular Properties

Compound Name3H-1,5-benzodiazepine
PubChem CID5075141
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name3H-1,5-benzodiazepine
SMILESC1=Nc2ccccc2N=CC1
InChIInChI=1S/C9H8N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-7H,3H2
InChIKeyUEGQYNDBLSUUET-UHFFFAOYSA-N
XLogP2.49
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-1,5-benzodiazepine?
The IUPAC name of 3H-1,5-benzodiazepine (CID 5075141) is 3H-1,5-benzodiazepine.
What is the SMILES notation for 3H-1,5-benzodiazepine?
The canonical SMILES for 3H-1,5-benzodiazepine is C1=Nc2ccccc2N=CC1.
What is the InChIKey of 3H-1,5-benzodiazepine?
The InChIKey is UEGQYNDBLSUUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-7H,3H2.
What are the key properties of 3H-1,5-benzodiazepine?
3H-1,5-benzodiazepine has a molecular weight of 144.18 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,5-benzodiazepine is sourced from PubChem (CID 5075141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).