7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H14BrNO — CID 22368315

IUPAC7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Br)CCNCC2
InChIInChI=1S/C11H14BrNO/c1-14-11-7-9-3-5-13-4-2-8(9)6-10(11)12/h6-7,13H,2-5H2,1H3
InChIKeyGDBBQVJRKVPDDA-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.15
Rot. Bonds1

About 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 22368315) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID22368315
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1Br)CCNCC2
InChIInChI=1S/C11H14BrNO/c1-14-11-7-9-3-5-13-4-2-8(9)6-10(11)12/h6-7,13H,2-5H2,1H3
InChIKeyGDBBQVJRKVPDDA-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 22368315) is 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1Br)CCNCC2.
What is the InChIKey of 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is GDBBQVJRKVPDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-14-11-7-9-3-5-13-4-2-8(9)6-10(11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 256.14 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 22368315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).