1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine

C13H13BrO3 — CID 20522892

IUPAC1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine
SMILESCOc1cc2c(cc1OC)=C(CBr)OC=CC=2
InChIInChI=1S/C13H13BrO3/c1-15-11-6-9-4-3-5-17-13(8-14)10(9)7-12(11)16-2/h3-7H,8H2,1-2H3
InChIKeyAQIRGSHRPWQPIV-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.53
Rot. Bonds3

About 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine

1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine (PubChem CID 20522892) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine.

Molecular Properties

Compound Name1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine
PubChem CID20522892
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine
SMILESCOc1cc2c(cc1OC)=C(CBr)OC=CC=2
InChIInChI=1S/C13H13BrO3/c1-15-11-6-9-4-3-5-17-13(8-14)10(9)7-12(11)16-2/h3-7H,8H2,1-2H3
InChIKeyAQIRGSHRPWQPIV-UHFFFAOYSA-N
XLogP1.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine?
The IUPAC name of 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine (CID 20522892) is 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine.
What is the SMILES notation for 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine?
The canonical SMILES for 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine is COc1cc2c(cc1OC)=C(CBr)OC=CC=2.
What is the InChIKey of 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine?
The InChIKey is AQIRGSHRPWQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-15-11-6-9-4-3-5-17-13(8-14)10(9)7-12(11)16-2/h3-7H,8H2,1-2H3.
What are the key properties of 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine?
1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine has a molecular weight of 297.15 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-7,8-dimethoxy-2-benzoxepine is sourced from PubChem (CID 20522892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).