5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid

C14H10O6 — CID 97034694

IUPAC5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H10O6/c15-13(10-3-4-11(20-10)14(16)17)8-1-2-9-12(7-8)19-6-5-18-9/h1-4,7H,5-6H2,(H,16,17)
InChIKeyYTOKODZMOUQHNW-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.98
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid

5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid (PubChem CID 97034694) has the molecular formula C14H10O6 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
PubChem CID97034694
Molecular FormulaC14H10O6
Molecular Weight274.23 g/mol
Exact Mass274.05
IUPAC Name5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C14H10O6/c15-13(10-3-4-11(20-10)14(16)17)8-1-2-9-12(7-8)19-6-5-18-9/h1-4,7H,5-6H2,(H,16,17)
InChIKeyYTOKODZMOUQHNW-UHFFFAOYSA-N
XLogP1.98
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
CID 119245819
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-3-yl)methanone
CID 43462591
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
CID 63750334
2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone
CID 168515445
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
2,3-dihydro-1,4-benzodioxin-6-yl(1,2,5-thiadiazol-3-yl)methanone
CID 105094160

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid (CID 97034694) is 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid?
The InChIKey is YTOKODZMOUQHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6/c15-13(10-3-4-11(20-10)14(16)17)8-1-2-9-12(7-8)19-6-5-18-9/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid?
5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 97034694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).