2H-1,3-benzodiazepine

C9H8N2 — CID 71346896

IUPAC2H-1,3-benzodiazepine
SMILESC1=NCN=c2ccccc2=C1
InChIInChI=1S/C9H8N2/c1-2-4-9-8(3-1)5-6-10-7-11-9/h1-6H,7H2
InChIKeyKPHHGHWAAWKCJE-UHFFFAOYSA-N
MW144.18 g/mol
LogP0.13
Rot. Bonds

About 2H-1,3-benzodiazepine

2H-1,3-benzodiazepine (PubChem CID 71346896) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 2H-1,3-benzodiazepine.

Molecular Properties

Compound Name2H-1,3-benzodiazepine
PubChem CID71346896
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name2H-1,3-benzodiazepine
SMILESC1=NCN=c2ccccc2=C1
InChIInChI=1S/C9H8N2/c1-2-4-9-8(3-1)5-6-10-7-11-9/h1-6H,7H2
InChIKeyKPHHGHWAAWKCJE-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-1,3-benzodiazepine?
The IUPAC name of 2H-1,3-benzodiazepine (CID 71346896) is 2H-1,3-benzodiazepine.
What is the SMILES notation for 2H-1,3-benzodiazepine?
The canonical SMILES for 2H-1,3-benzodiazepine is C1=NCN=c2ccccc2=C1.
What is the InChIKey of 2H-1,3-benzodiazepine?
The InChIKey is KPHHGHWAAWKCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-2-4-9-8(3-1)5-6-10-7-11-9/h1-6H,7H2.
What are the key properties of 2H-1,3-benzodiazepine?
2H-1,3-benzodiazepine has a molecular weight of 144.18 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-benzodiazepine is sourced from PubChem (CID 71346896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).