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

C10H12BrN — CID 53397004

IUPAC7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESBrc1ccc2c(c1)CCCNC2
InChIInChI=1S/C10H12BrN/c11-10-4-3-9-7-12-5-1-2-8(9)6-10/h3-4,6,12H,1-2,5,7H2
InChIKeyWQZWMJXOLQUALN-UHFFFAOYSA-N
MW226.12 g/mol
LogP2.48
Rot. Bonds

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

7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 53397004) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID53397004
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESBrc1ccc2c(c1)CCCNC2
InChIInChI=1S/C10H12BrN/c11-10-4-3-9-7-12-5-1-2-8(9)6-10/h3-4,6,12H,1-2,5,7H2
InChIKeyWQZWMJXOLQUALN-UHFFFAOYSA-N
XLogP2.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 53397004) is 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine is Brc1ccc2c(c1)CCCNC2.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is WQZWMJXOLQUALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN/c11-10-4-3-9-7-12-5-1-2-8(9)6-10/h3-4,6,12H,1-2,5,7H2.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine?
7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 226.12 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 53397004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).