7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

C9H11BrN2 — CID 10561250

IUPAC7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESBrc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H11BrN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKeyDAONFGRTRQNHRV-UHFFFAOYSA-N
MW227.10 g/mol
LogP1.96
Rot. Bonds

About 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 10561250) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
PubChem CID10561250
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESBrc1ccc2c(c1)CNCCN2
InChIInChI=1S/C9H11BrN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
InChIKeyDAONFGRTRQNHRV-UHFFFAOYSA-N
XLogP1.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (CID 10561250) is 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is Brc1ccc2c(c1)CNCCN2.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is DAONFGRTRQNHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 227.10 g/mol, XLogP of 1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 10561250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).