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

C10H13BrN2 — CID 68556930

IUPAC7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1CCNc2ccc(Br)cc2C1
InChIInChI=1S/C10H13BrN2/c1-13-5-4-12-10-3-2-9(11)6-8(10)7-13/h2-3,6,12H,4-5,7H2,1H3
InChIKeySTNXLPFLHUECQI-UHFFFAOYSA-N
MW241.13 g/mol
LogP2.31
Rot. Bonds

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

7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 68556930) has the molecular formula C10H13BrN2 and a molecular weight of 241.13 g/mol. Its IUPAC name is 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID68556930
Molecular FormulaC10H13BrN2
Molecular Weight241.13 g/mol
Exact Mass240.03
IUPAC Name7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1CCNc2ccc(Br)cc2C1
InChIInChI=1S/C10H13BrN2/c1-13-5-4-12-10-3-2-9(11)6-8(10)7-13/h2-3,6,12H,4-5,7H2,1H3
InChIKeySTNXLPFLHUECQI-UHFFFAOYSA-N
XLogP2.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 68556930) is 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is CN1CCNc2ccc(Br)cc2C1.
What is the InChIKey of 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is STNXLPFLHUECQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2/c1-13-5-4-12-10-3-2-9(11)6-8(10)7-13/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 241.13 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 68556930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).