8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid

C12H9NO4 — CID 116986661

IUPAC8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid
SMILESN#Cc1c2c(c(C(=O)O)c3c1OCC3)OCC2
InChIInChI=1S/C12H9NO4/c13-5-8-6-1-3-17-11(6)9(12(14)15)7-2-4-16-10(7)8/h1-4H2,(H,14,15)
InChIKeyPTXKJAABJURCLD-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.13
Rot. Bonds1

About 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid

8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid (PubChem CID 116986661) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid
PubChem CID116986661
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid
SMILESN#Cc1c2c(c(C(=O)O)c3c1OCC3)OCC2
InChIInChI=1S/C12H9NO4/c13-5-8-6-1-3-17-11(6)9(12(14)15)7-2-4-16-10(7)8/h1-4H2,(H,14,15)
InChIKeyPTXKJAABJURCLD-UHFFFAOYSA-N
XLogP1.13
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid with MolForge

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Related Compounds

10-cyano-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxamide
CID 116986798
2-(8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 116986702
4-(methylamino)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylic acid
CID 116986659
5-(methylamino)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-10-carboxylic acid
CID 116986778
2-(4-acetyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
CID 116986761
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
CID 117424996
CID 168942486
CID 168942486
4-amino-6-sulfanylidene-2,3-dihydrothiopyrano[4,3-b]furan-7-carbonitrile
CID 130019079
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
2-cyano-3-oxocyclopropene-1-carboxylic acid
CID 118306704
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374

Frequently Asked Questions

What is the IUPAC name of 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid?
The IUPAC name of 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid (CID 116986661) is 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid.
What is the SMILES notation for 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid?
The canonical SMILES for 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid is N#Cc1c2c(c(C(=O)O)c3c1OCC3)OCC2.
What is the InChIKey of 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid?
The InChIKey is PTXKJAABJURCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c13-5-8-6-1-3-17-11(6)9(12(14)15)7-2-4-16-10(7)8/h1-4H2,(H,14,15).
What are the key properties of 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid?
8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxylic acid is sourced from PubChem (CID 116986661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).