methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate

C12H15BrO4 — CID 11012121

IUPACmethyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
SMILESCOC(=O)/C(Br)=C/CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C12H15BrO4/c1-12(9(14)5-6-10(12)15)7-3-4-8(13)11(16)17-2/h4H,3,5-7H2,1-2H3/b8-4-
InChIKeyJDKYBXRWPRILQA-YWEYNIOJSA-N
MW303.15 g/mol
LogP2.16
Rot. Bonds4

About methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate

methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate (PubChem CID 11012121) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
PubChem CID11012121
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Namemethyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate
SMILESCOC(=O)/C(Br)=C/CCC1(C)C(=O)CCC1=O
InChIInChI=1S/C12H15BrO4/c1-12(9(14)5-6-10(12)15)7-3-4-8(13)11(16)17-2/h4H,3,5-7H2,1-2H3/b8-4-
InChIKeyJDKYBXRWPRILQA-YWEYNIOJSA-N
XLogP2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The IUPAC name of methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate (CID 11012121) is methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate is COC(=O)/C(Br)=C/CCC1(C)C(=O)CCC1=O.
What is the InChIKey of methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
The InChIKey is JDKYBXRWPRILQA-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-12(9(14)5-6-10(12)15)7-3-4-8(13)11(16)17-2/h4H,3,5-7H2,1-2H3/b8-4-.
What are the key properties of methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate?
methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate has a molecular weight of 303.15 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromo-5-(1-methyl-2,5-dioxocyclopentyl)pent-2-enoate is sourced from PubChem (CID 11012121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).