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

C9H12BrClN2 — CID 127263330

IUPAC7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride
SMILESBrc1ccc2c(c1)CNCCN2.Cl
InChIInChI=1S/C9H11BrN2.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11-12H,3-4,6H2;1H
InChIKeyPRNHDNVKWKQYEF-UHFFFAOYSA-N
MW263.57 g/mol
LogP2.39
Rot. Bonds

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

7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride (PubChem CID 127263330) has the molecular formula C9H12BrClN2 and a molecular weight of 263.57 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride
PubChem CID127263330
Molecular FormulaC9H12BrClN2
Molecular Weight263.57 g/mol
Exact Mass261.99
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride
SMILESBrc1ccc2c(c1)CNCCN2.Cl
InChIInChI=1S/C9H11BrN2.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11-12H,3-4,6H2;1H
InChIKeyPRNHDNVKWKQYEF-UHFFFAOYSA-N
XLogP2.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 52.39
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;hydrochloride?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride (CID 127263330) is 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride is Brc1ccc2c(c1)CNCCN2.Cl.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
The InChIKey is PRNHDNVKWKQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2.ClH/c10-8-1-2-9-7(5-8)6-11-3-4-12-9;/h1-2,5,11-12H,3-4,6H2;1H.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride?
7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;hydrochloride has a molecular weight of 263.57 g/mol, XLogP of 2.39, 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;hydrochloride is sourced from PubChem (CID 127263330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).