3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate

C17H17Br3N2O11 — CID 157219486

IUPAC3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate
SMILESCOC(=O)c1occ(Br)c1N.COC(=O)c1occ(Br)c1O.Nc1c(Br)coc1C(=O)O.O
InChIInChI=1S/C6H6BrNO3.C6H5BrO4.C5H4BrNO3.H2O/c2*1-10-6(9)5-4(8)3(7)2-11-5;6-2-1-10-4(3(2)7)5(8)9;/h2H,8H2,1H3;2,8H,1H3;1H,7H2,(H,8,9);1H2
InChIKeyOBPJYIZODCBXFF-UHFFFAOYSA-N
MW665.04 g/mol
LogP3.44
Rot. Bonds3

About 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate

3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate (PubChem CID 157219486) has the molecular formula C17H17Br3N2O11 and a molecular weight of 665.04 g/mol. Its IUPAC name is 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate.

Molecular Properties

Compound Name3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate
PubChem CID157219486
Molecular FormulaC17H17Br3N2O11
Molecular Weight665.04 g/mol
Exact Mass661.84
IUPAC Name3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate
SMILESCOC(=O)c1occ(Br)c1N.COC(=O)c1occ(Br)c1O.Nc1c(Br)coc1C(=O)O.O
InChIInChI=1S/C6H6BrNO3.C6H5BrO4.C5H4BrNO3.H2O/c2*1-10-6(9)5-4(8)3(7)2-11-5;6-2-1-10-4(3(2)7)5(8)9;/h2H,8H2,1H3;2,8H,1H3;1H,7H2,(H,8,9);1H2
InChIKeyOBPJYIZODCBXFF-UHFFFAOYSA-N
XLogP3.44
TPSA233.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.04
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate?
The IUPAC name of 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate (CID 157219486) is 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate.
What is the SMILES notation for 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate?
The canonical SMILES for 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate is COC(=O)c1occ(Br)c1N.COC(=O)c1occ(Br)c1O.Nc1c(Br)coc1C(=O)O.O.
What is the InChIKey of 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate?
The InChIKey is OBPJYIZODCBXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3.C6H5BrO4.C5H4BrNO3.H2O/c2*1-10-6(9)5-4(8)3(7)2-11-5;6-2-1-10-4(3(2)7)5(8)9;/h2H,8H2,1H3;2,8H,1H3;1H,7H2,(H,8,9);1H2.
What are the key properties of 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate?
3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate has a molecular weight of 665.04 g/mol, XLogP of 3.44, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromofuran-2-carboxylic acid;methyl 3-amino-4-bromofuran-2-carboxylate;methyl 4-bromo-3-hydroxyfuran-2-carboxylate;hydrate is sourced from PubChem (CID 157219486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).