methyl 5-bromo-3-formylfuran-2-carboxylate

C7H5BrO4 — CID 84696274

IUPACmethyl 5-bromo-3-formylfuran-2-carboxylate
SMILESCOC(=O)c1oc(Br)cc1C=O
InChIInChI=1S/C7H5BrO4/c1-11-7(10)6-4(3-9)2-5(8)12-6/h2-3H,1H3
InChIKeyPMMBXOPVNXPVOY-UHFFFAOYSA-N
MW233.02 g/mol
LogP1.64
Rot. Bonds2

About methyl 5-bromo-3-formylfuran-2-carboxylate

methyl 5-bromo-3-formylfuran-2-carboxylate (PubChem CID 84696274) has the molecular formula C7H5BrO4 and a molecular weight of 233.02 g/mol. Its IUPAC name is methyl 5-bromo-3-formylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-formylfuran-2-carboxylate
PubChem CID84696274
Molecular FormulaC7H5BrO4
Molecular Weight233.02 g/mol
Exact Mass231.94
IUPAC Namemethyl 5-bromo-3-formylfuran-2-carboxylate
SMILESCOC(=O)c1oc(Br)cc1C=O
InChIInChI=1S/C7H5BrO4/c1-11-7(10)6-4(3-9)2-5(8)12-6/h2-3H,1H3
InChIKeyPMMBXOPVNXPVOY-UHFFFAOYSA-N
XLogP1.64
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-tert-butyl-3-formylfuran-2-carboxylate
CID 172636078
methyl 3-(aminomethyl)-5-bromofuran-2-carboxylate;hydrochloride
CID 171338286
methyl 2-bromo-4-formyl-5-hydroxybenzoate
CID 90036125
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
5-bromo-2-ethylfuran-3-carbaldehyde
CID 82396999
methyl 7-amino-2-bromo-1-benzofuran-5-carboxylate
CID 83920390
2-bromo-6-methoxy-1-benzofuran-5-carbaldehyde
CID 83919931
methyl 4-amino-3-bromo-2-chloro-5-formylbenzoate
CID 139334042
methyl 13-formyl-4,6-dioxo-5-oxatetracyclo[7.6.0.03,7.010,15]pentadeca-1,3(7),8,10(15),11,13-hexaene-12-carboxylate
CID 145312619
acetic acid;(2-bromo-4-mercurio-5-methoxycarbonylfuran-3-yl)mercury
CID 4189460
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-formylfuran-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-formylfuran-2-carboxylate (CID 84696274) is methyl 5-bromo-3-formylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-formylfuran-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-formylfuran-2-carboxylate is COC(=O)c1oc(Br)cc1C=O.
What is the InChIKey of methyl 5-bromo-3-formylfuran-2-carboxylate?
The InChIKey is PMMBXOPVNXPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO4/c1-11-7(10)6-4(3-9)2-5(8)12-6/h2-3H,1H3.
What are the key properties of methyl 5-bromo-3-formylfuran-2-carboxylate?
methyl 5-bromo-3-formylfuran-2-carboxylate has a molecular weight of 233.02 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-formylfuran-2-carboxylate is sourced from PubChem (CID 84696274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).