5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid

C13H13N3O5 — CID 171880277

IUPAC5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H13N3O5/c14-16-15-4-3-9(17)12(18)7-1-2-10-8(5-7)6-11(21-10)13(19)20/h1-2,5-6,9,12,17-18H,3-4H2,(H,19,20)
InChIKeyZJJJJEPUSDAQTQ-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.23
Rot. Bonds6

About 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid

5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid (PubChem CID 171880277) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
PubChem CID171880277
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H13N3O5/c14-16-15-4-3-9(17)12(18)7-1-2-10-8(5-7)6-11(21-10)13(19)20/h1-2,5-6,9,12,17-18H,3-4H2,(H,19,20)
InChIKeyZJJJJEPUSDAQTQ-UHFFFAOYSA-N
XLogP2.23
TPSA139.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
CID 171868975
5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
CID 170830870
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
CID 171893018
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924

Frequently Asked Questions

What is the IUPAC name of 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid (CID 171880277) is 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid is [N-]=[N+]=NCCC(O)C(O)c1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is ZJJJJEPUSDAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-16-15-4-3-9(17)12(18)7-1-2-10-8(5-7)6-11(21-10)13(19)20/h1-2,5-6,9,12,17-18H,3-4H2,(H,19,20).
What are the key properties of 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid?
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 171880277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).