ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate

C7H6BrNO4 — CID 129207702

IUPACethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate
SMILESCCOC(=O)N1C(=O)C=C(Br)C1=O
InChIInChI=1S/C7H6BrNO4/c1-2-13-7(12)9-5(10)3-4(8)6(9)11/h3H,2H2,1H3
InChIKeyMTNZYEUCTOPMMV-UHFFFAOYSA-N
MW248.03 g/mol
LogP0.79
Rot. Bonds1

About ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate

ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate (PubChem CID 129207702) has the molecular formula C7H6BrNO4 and a molecular weight of 248.03 g/mol. Its IUPAC name is ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate
PubChem CID129207702
Molecular FormulaC7H6BrNO4
Molecular Weight248.03 g/mol
Exact Mass246.95
IUPAC Nameethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate
SMILESCCOC(=O)N1C(=O)C=C(Br)C1=O
InChIInChI=1S/C7H6BrNO4/c1-2-13-7(12)9-5(10)3-4(8)6(9)11/h3H,2H2,1H3
InChIKeyMTNZYEUCTOPMMV-UHFFFAOYSA-N
XLogP0.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate (CID 129207702) is ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate is CCOC(=O)N1C(=O)C=C(Br)C1=O.
What is the InChIKey of ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate?
The InChIKey is MTNZYEUCTOPMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO4/c1-2-13-7(12)9-5(10)3-4(8)6(9)11/h3H,2H2,1H3.
What are the key properties of ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate?
ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate has a molecular weight of 248.03 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 129207702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).