methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate

C11H15BrO2 — CID 91361562

IUPACmethyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCC1=CC=C(C(=O)OC)C(CBr)C1
InChIInChI=1S/C11H15BrO2/c1-3-8-4-5-10(11(13)14-2)9(6-8)7-12/h4-5,9H,3,6-7H2,1-2H3
InChIKeyOGRQGFDAIAHCLK-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.84
Rot. Bonds3

About methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate

methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 91361562) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID91361562
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Namemethyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCC1=CC=C(C(=O)OC)C(CBr)C1
InChIInChI=1S/C11H15BrO2/c1-3-8-4-5-10(11(13)14-2)9(6-8)7-12/h4-5,9H,3,6-7H2,1-2H3
InChIKeyOGRQGFDAIAHCLK-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate (CID 91361562) is methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate is CCC1=CC=C(C(=O)OC)C(CBr)C1.
What is the InChIKey of methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is OGRQGFDAIAHCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-3-8-4-5-10(11(13)14-2)9(6-8)7-12/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate?
methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 259.14 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-4-ethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 91361562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).