5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid

C12H11NO6 — CID 171868975

IUPAC5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
SMILESNC(=O)C(O)C(O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C12H11NO6/c13-11(16)10(15)9(14)5-1-2-7-6(3-5)4-8(19-7)12(17)18/h1-4,9-10,14-15H,(H2,13,16)(H,17,18)
InChIKeyOFDIKWQSZADRDJ-UHFFFAOYSA-N
MW265.22 g/mol
LogP0.01
Rot. Bonds4

About 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid

5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid (PubChem CID 171868975) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
PubChem CID171868975
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
SMILESNC(=O)C(O)C(O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C12H11NO6/c13-11(16)10(15)9(14)5-1-2-7-6(3-5)4-8(19-7)12(17)18/h1-4,9-10,14-15H,(H2,13,16)(H,17,18)
InChIKeyOFDIKWQSZADRDJ-UHFFFAOYSA-N
XLogP0.01
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
CID 170830870
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
CID 89093866
CID 89093866
5-(3-amino-1,2-dihydroxy-3-oxopropyl)furan-2-carboxylic acid
CID 171867797
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
5-nitroso-1-benzofuran-2-carboxylic acid
CID 88894319
6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
CID 171867107
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
5-butan-2-yl-1-benzofuran-2-carboxamide
CID 155041385
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid (CID 171868975) is 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid is NC(=O)C(O)C(O)c1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is OFDIKWQSZADRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c13-11(16)10(15)9(14)5-1-2-7-6(3-5)4-8(19-7)12(17)18/h1-4,9-10,14-15H,(H2,13,16)(H,17,18).
What are the key properties of 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid?
5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 171868975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).