ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate

C9H11BrO2 — CID 90258424

IUPACethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(Br)C1
InChIInChI=1S/C9H11BrO2/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4H,3,5H2,1-2H3
InChIKeyHWTLCFUSUOXGRH-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.55
Rot. Bonds2

About ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate

ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 90258424) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate
PubChem CID90258424
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Nameethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(Br)C1
InChIInChI=1S/C9H11BrO2/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4H,3,5H2,1-2H3
InChIKeyHWTLCFUSUOXGRH-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate (CID 90258424) is ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=C(Br)C1.
What is the InChIKey of ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is HWTLCFUSUOXGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate?
ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 231.09 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 90258424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).