5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid

C15H13NO6 — CID 119245819

IUPAC5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO6/c17-14(16-8-10-2-4-12(22-10)15(18)19)9-1-3-11-13(7-9)21-6-5-20-11/h1-4,7H,5-6,8H2,(H,16,17)(H,18,19)
InChIKeyZYOXKGVZTBSEKB-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.68
Rot. Bonds4

About 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid

5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid (PubChem CID 119245819) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
PubChem CID119245819
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
SMILESO=C(NCc1ccc(C(=O)O)o1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO6/c17-14(16-8-10-2-4-12(22-10)15(18)19)9-1-3-11-13(7-9)21-6-5-20-11/h1-4,7H,5-6,8H2,(H,16,17)(H,18,19)
InChIKeyZYOXKGVZTBSEKB-UHFFFAOYSA-N
XLogP1.68
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid
CID 107728163
5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)furan-2-carboxylic acid
CID 97034694
N-[(4-acetamidophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18154098
5-[[[3-(dimethylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 79993469
5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 57162604
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-[(3,4-diethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617256
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9406618
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid (CID 119245819) is 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid is O=C(NCc1ccc(C(=O)O)o1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid?
The InChIKey is ZYOXKGVZTBSEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c17-14(16-8-10-2-4-12(22-10)15(18)19)9-1-3-11-13(7-9)21-6-5-20-11/h1-4,7H,5-6,8H2,(H,16,17)(H,18,19).
What are the key properties of 5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid?
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 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-carbonylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 119245819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).