8-chloro-4H-2,3-benzodiazepine

C9H7ClN2 — CID 91391055

IUPAC8-chloro-4H-2,3-benzodiazepine
SMILESClc1ccc2c(c1)=CN=NCC=2
InChIInChI=1S/C9H7ClN2/c10-9-2-1-7-3-4-11-12-6-8(7)5-9/h1-3,5-6H,4H2
InChIKeyBHMFLVSQCDTIFW-UHFFFAOYSA-N
MW178.62 g/mol
LogP1.32
Rot. Bonds

About 8-chloro-4H-2,3-benzodiazepine

8-chloro-4H-2,3-benzodiazepine (PubChem CID 91391055) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 8-chloro-4H-2,3-benzodiazepine.

Molecular Properties

Compound Name8-chloro-4H-2,3-benzodiazepine
PubChem CID91391055
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name8-chloro-4H-2,3-benzodiazepine
SMILESClc1ccc2c(c1)=CN=NCC=2
InChIInChI=1S/C9H7ClN2/c10-9-2-1-7-3-4-11-12-6-8(7)5-9/h1-3,5-6H,4H2
InChIKeyBHMFLVSQCDTIFW-UHFFFAOYSA-N
XLogP1.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4H-2,3-benzodiazepine?
The IUPAC name of 8-chloro-4H-2,3-benzodiazepine (CID 91391055) is 8-chloro-4H-2,3-benzodiazepine.
What is the SMILES notation for 8-chloro-4H-2,3-benzodiazepine?
The canonical SMILES for 8-chloro-4H-2,3-benzodiazepine is Clc1ccc2c(c1)=CN=NCC=2.
What is the InChIKey of 8-chloro-4H-2,3-benzodiazepine?
The InChIKey is BHMFLVSQCDTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-9-2-1-7-3-4-11-12-6-8(7)5-9/h1-3,5-6H,4H2.
What are the key properties of 8-chloro-4H-2,3-benzodiazepine?
8-chloro-4H-2,3-benzodiazepine has a molecular weight of 178.62 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4H-2,3-benzodiazepine is sourced from PubChem (CID 91391055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).