diethyl (Z)-2-bromo-3-methoxybut-2-enedioate

C9H13BrO5 — CID 15312019

IUPACdiethyl (Z)-2-bromo-3-methoxybut-2-enedioate
SMILESCCOC(=O)/C(Br)=C(/OC)C(=O)OCC
InChIInChI=1S/C9H13BrO5/c1-4-14-8(11)6(10)7(13-3)9(12)15-5-2/h4-5H2,1-3H3/b7-6-
InChIKeyDBTCSQKBGFTHRR-SREVYHEPSA-N
MW281.10 g/mol
LogP1.37
Rot. Bonds5

About diethyl (Z)-2-bromo-3-methoxybut-2-enedioate

diethyl (Z)-2-bromo-3-methoxybut-2-enedioate (PubChem CID 15312019) has the molecular formula C9H13BrO5 and a molecular weight of 281.10 g/mol. Its IUPAC name is diethyl (Z)-2-bromo-3-methoxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-bromo-3-methoxybut-2-enedioate
PubChem CID15312019
Molecular FormulaC9H13BrO5
Molecular Weight281.10 g/mol
Exact Mass279.99
IUPAC Namediethyl (Z)-2-bromo-3-methoxybut-2-enedioate
SMILESCCOC(=O)/C(Br)=C(/OC)C(=O)OCC
InChIInChI=1S/C9H13BrO5/c1-4-14-8(11)6(10)7(13-3)9(12)15-5-2/h4-5H2,1-3H3/b7-6-
InChIKeyDBTCSQKBGFTHRR-SREVYHEPSA-N
XLogP1.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-bromo-3-methoxybut-2-enedioate?
The IUPAC name of diethyl (Z)-2-bromo-3-methoxybut-2-enedioate (CID 15312019) is diethyl (Z)-2-bromo-3-methoxybut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-bromo-3-methoxybut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-bromo-3-methoxybut-2-enedioate is CCOC(=O)/C(Br)=C(/OC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-bromo-3-methoxybut-2-enedioate?
The InChIKey is DBTCSQKBGFTHRR-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13BrO5/c1-4-14-8(11)6(10)7(13-3)9(12)15-5-2/h4-5H2,1-3H3/b7-6-.
What are the key properties of diethyl (Z)-2-bromo-3-methoxybut-2-enedioate?
diethyl (Z)-2-bromo-3-methoxybut-2-enedioate has a molecular weight of 281.10 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-bromo-3-methoxybut-2-enedioate is sourced from PubChem (CID 15312019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).