3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate

C16H12Br2N2O6 — CID 161174395

IUPAC3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2occ(Br)c2[nH]1.O=C(O)c1cc2occ(Br)c2[nH]1
InChIInChI=1S/C9H8BrNO3.C7H4BrNO3/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7;8-3-2-12-5-1-4(7(10)11)9-6(3)5/h3-4,11H,2H2,1H3;1-2,9H,(H,10,11)
InChIKeyURPLBLSGGWCJDD-UHFFFAOYSA-N
MW488.09 g/mol
LogP4.92
Rot. Bonds3

About 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate

3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 161174395) has the molecular formula C16H12Br2N2O6 and a molecular weight of 488.09 g/mol. Its IUPAC name is 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
PubChem CID161174395
Molecular FormulaC16H12Br2N2O6
Molecular Weight488.09 g/mol
Exact Mass485.91
IUPAC Name3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2occ(Br)c2[nH]1.O=C(O)c1cc2occ(Br)c2[nH]1
InChIInChI=1S/C9H8BrNO3.C7H4BrNO3/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7;8-3-2-12-5-1-4(7(10)11)9-6(3)5/h3-4,11H,2H2,1H3;1-2,9H,(H,10,11)
InChIKeyURPLBLSGGWCJDD-UHFFFAOYSA-N
XLogP4.92
TPSA121.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.09
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 59648581
lithium;ethyl 3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate;3-(trifluoromethyl)-4H-furo[3,2-b]pyrrole-5-carboxylic acid;hydroxide;hydrate
CID 159835780
ethyl 3-[(E)-2-phenylethenyl]-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 59648476
3-methoxycarbonyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid
CID 138007640
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
3-hydroxy-4H-furo[3,2-b]pyrrole-5-carboxylic acid
CID 91411314
ethyl 3-bromo-9-oxo-4H-furo[3,2-b]quinoline-7-carboxylate
CID 135017692
ethyl 4-oxo-1H-[1]benzofuro[3,2-b]pyridine-2-carboxylate
CID 10777524
ethyl 2-(hydroxymethyl)-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 70848637
ethyl 4-bromo-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylate
CID 134684512
ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135394278
3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate (CID 161174395) is 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2occ(Br)c2[nH]1.O=C(O)c1cc2occ(Br)c2[nH]1.
What is the InChIKey of 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is URPLBLSGGWCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3.C7H4BrNO3/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7;8-3-2-12-5-1-4(7(10)11)9-6(3)5/h3-4,11H,2H2,1H3;1-2,9H,(H,10,11).
What are the key properties of 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate?
3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 488.09 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 161174395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).