ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate

C11H13BrO3 — CID 175575432

IUPACethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(C=O)=C(Br)CC1
InChIInChI=1S/C11H13BrO3/c1-3-15-11(14)8-4-5-10(12)9(6-13)7(8)2/h6H,3-5H2,1-2H3
InChIKeyHDAPNEOYWZOTJO-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.51
Rot. Bonds3

About ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate

ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 175575432) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID175575432
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Nameethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(C=O)=C(Br)CC1
InChIInChI=1S/C11H13BrO3/c1-3-15-11(14)8-4-5-10(12)9(6-13)7(8)2/h6H,3-5H2,1-2H3
InChIKeyHDAPNEOYWZOTJO-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 175575432) is ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C(C=O)=C(Br)CC1.
What is the InChIKey of ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HDAPNEOYWZOTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-15-11(14)8-4-5-10(12)9(6-13)7(8)2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 273.13 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-formyl-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 175575432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).