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

C11H13BrO — CID 62737114

IUPAC5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCc1ccc2c(c1)C(Br)COCC2
InChIInChI=1S/C11H13BrO/c1-8-2-3-9-4-5-13-7-11(12)10(9)6-8/h2-3,6,11H,4-5,7H2,1H3
InChIKeyMHDBKWKWGYVXSU-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.00
Rot. Bonds

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

5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine (PubChem CID 62737114) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine.

Molecular Properties

Compound Name5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
PubChem CID62737114
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine
SMILESCc1ccc2c(c1)C(Br)COCC2
InChIInChI=1S/C11H13BrO/c1-8-2-3-9-4-5-13-7-11(12)10(9)6-8/h2-3,6,11H,4-5,7H2,1H3
InChIKeyMHDBKWKWGYVXSU-UHFFFAOYSA-N
XLogP3.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The IUPAC name of 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine (CID 62737114) is 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine.
What is the SMILES notation for 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The canonical SMILES for 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine is Cc1ccc2c(c1)C(Br)COCC2.
What is the InChIKey of 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
The InChIKey is MHDBKWKWGYVXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-8-2-3-9-4-5-13-7-11(12)10(9)6-8/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine?
5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine has a molecular weight of 241.13 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methyl-1,2,4,5-tetrahydro-3-benzoxepine is sourced from PubChem (CID 62737114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).