2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene

C12H19BrO2 — CID 146658546

IUPAC2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene
SMILESCCOC(OCC)C1C=CC(Br)=CC1C
InChIInChI=1S/C12H19BrO2/c1-4-14-12(15-5-2)11-7-6-10(13)8-9(11)3/h6-9,11-12H,4-5H2,1-3H3
InChIKeyZQBRCEVMFPXABG-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.49
Rot. Bonds5

About 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene

2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene (PubChem CID 146658546) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene
PubChem CID146658546
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene
SMILESCCOC(OCC)C1C=CC(Br)=CC1C
InChIInChI=1S/C12H19BrO2/c1-4-14-12(15-5-2)11-7-6-10(13)8-9(11)3/h6-9,11-12H,4-5H2,1-3H3
InChIKeyZQBRCEVMFPXABG-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.49
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-(diethoxymethyl)-6-methylcyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene (CID 146658546) is 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene is CCOC(OCC)C1C=CC(Br)=CC1C.
What is the InChIKey of 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene?
The InChIKey is ZQBRCEVMFPXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-4-14-12(15-5-2)11-7-6-10(13)8-9(11)3/h6-9,11-12H,4-5H2,1-3H3.
What are the key properties of 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene?
2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene has a molecular weight of 275.19 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(diethoxymethyl)-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 146658546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).