2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene

C9H13BrO2 — CID 168727314

IUPAC2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
SMILESCCOC1(OC)C=CC(Br)=CC1
InChIInChI=1S/C9H13BrO2/c1-3-12-9(11-2)6-4-8(10)5-7-9/h4-6H,3,7H2,1-2H3
InChIKeyDBSHYWKRPWXFEH-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.60
Rot. Bonds3

About 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene

2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene (PubChem CID 168727314) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
PubChem CID168727314
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
SMILESCCOC1(OC)C=CC(Br)=CC1
InChIInChI=1S/C9H13BrO2/c1-3-12-9(11-2)6-4-8(10)5-7-9/h4-6H,3,7H2,1-2H3
InChIKeyDBSHYWKRPWXFEH-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene (CID 168727314) is 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene is CCOC1(OC)C=CC(Br)=CC1.
What is the InChIKey of 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene?
The InChIKey is DBSHYWKRPWXFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-12-9(11-2)6-4-8(10)5-7-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene?
2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene has a molecular weight of 233.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 168727314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).