4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene

C10H13BrO2 — CID 123747551

IUPAC4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene
SMILESCOCCOC1=CC=C(Br)C=CC1
InChIInChI=1S/C10H13BrO2/c1-12-7-8-13-10-4-2-3-9(11)5-6-10/h2-3,5-6H,4,7-8H2,1H3
InChIKeyYQLXLRUPKVKAPQ-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.77
Rot. Bonds4

About 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene

4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene (PubChem CID 123747551) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene
PubChem CID123747551
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene
SMILESCOCCOC1=CC=C(Br)C=CC1
InChIInChI=1S/C10H13BrO2/c1-12-7-8-13-10-4-2-3-9(11)5-6-10/h2-3,5-6H,4,7-8H2,1H3
InChIKeyYQLXLRUPKVKAPQ-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene (CID 123747551) is 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene is COCCOC1=CC=C(Br)C=CC1.
What is the InChIKey of 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
The InChIKey is YQLXLRUPKVKAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-12-7-8-13-10-4-2-3-9(11)5-6-10/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene?
4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene has a molecular weight of 245.12 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methoxyethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).