dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate

C11H13BrO4 — CID 10661068

IUPACdimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(C)(C(=O)OC)C=CC1Br
InChIInChI=1S/C11H13BrO4/c1-11(10(14)16-3)5-4-8(12)7(6-11)9(13)15-2/h4-6,8H,1-3H3
InChIKeyNPTWIYRVVQQLFW-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.60
Rot. Bonds2

About dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate

dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate (PubChem CID 10661068) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate
PubChem CID10661068
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Namedimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=CC(C)(C(=O)OC)C=CC1Br
InChIInChI=1S/C11H13BrO4/c1-11(10(14)16-3)5-4-8(12)7(6-11)9(13)15-2/h4-6,8H,1-3H3
InChIKeyNPTWIYRVVQQLFW-UHFFFAOYSA-N
XLogP1.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate (CID 10661068) is dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate is COC(=O)C1=CC(C)(C(=O)OC)C=CC1Br.
What is the InChIKey of dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate?
The InChIKey is NPTWIYRVVQQLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-11(10(14)16-3)5-4-8(12)7(6-11)9(13)15-2/h4-6,8H,1-3H3.
What are the key properties of dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate?
dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate has a molecular weight of 289.13 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-bromo-3-methylcyclohexa-1,4-diene-1,3-dicarboxylate is sourced from PubChem (CID 10661068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).