2-(1-benzofuran-3-yl)-2-diazoacetic acid

C10H6N2O3 — CID 123632265

IUPAC2-(1-benzofuran-3-yl)-2-diazoacetic acid
SMILES[N-]=[N+]=C(C(=O)O)c1coc2ccccc12
InChIInChI=1S/C10H6N2O3/c11-12-9(10(13)14)7-5-15-8-4-2-1-3-6(7)8/h1-5H,(H,13,14)
InChIKeyASIGLXBTEHXEJS-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.54
Rot. Bonds2

About 2-(1-benzofuran-3-yl)-2-diazoacetic acid

2-(1-benzofuran-3-yl)-2-diazoacetic acid (PubChem CID 123632265) has the molecular formula C10H6N2O3 and a molecular weight of 202.17 g/mol. Its IUPAC name is 2-(1-benzofuran-3-yl)-2-diazoacetic acid.

Molecular Properties

Compound Name2-(1-benzofuran-3-yl)-2-diazoacetic acid
PubChem CID123632265
Molecular FormulaC10H6N2O3
Molecular Weight202.17 g/mol
Exact Mass202.04
IUPAC Name2-(1-benzofuran-3-yl)-2-diazoacetic acid
SMILES[N-]=[N+]=C(C(=O)O)c1coc2ccccc12
InChIInChI=1S/C10H6N2O3/c11-12-9(10(13)14)7-5-15-8-4-2-1-3-6(7)8/h1-5H,(H,13,14)
InChIKeyASIGLXBTEHXEJS-UHFFFAOYSA-N
XLogP1.54
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfinyl)-1-(1-benzofuran-3-yl)ethanone
CID 64636092
2-(2-chlorophenyl)-2-diazoacetic acid
CID 164992467
CID 89242212
CID 89242212
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
(2E,4E)-5-(1-benzofuran-3-yl)hexa-2,4-dienoic acid
CID 116822597
1-(1-benzofuran-3-yl)-2-hydroxypropan-1-one
CID 83697645
2-amino-1-(1-benzofuran-3-yl)-2-methylpropan-1-one
CID 116915418
nitro 1-benzofuran-3-carboxylate
CID 143956975
N',N'-dimethyl-1-benzofuran-3-carbohydrazide
CID 116848024
1-benzofuran-3-yl-(1-methylcyclopropyl)methanone
CID 164656337
N-phenacyl-1-benzofuran-3-carboxamide
CID 64991447
1-benzofuran-3-yl(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893049

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-yl)-2-diazoacetic acid?
The IUPAC name of 2-(1-benzofuran-3-yl)-2-diazoacetic acid (CID 123632265) is 2-(1-benzofuran-3-yl)-2-diazoacetic acid.
What is the SMILES notation for 2-(1-benzofuran-3-yl)-2-diazoacetic acid?
The canonical SMILES for 2-(1-benzofuran-3-yl)-2-diazoacetic acid is [N-]=[N+]=C(C(=O)O)c1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-yl)-2-diazoacetic acid?
The InChIKey is ASIGLXBTEHXEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O3/c11-12-9(10(13)14)7-5-15-8-4-2-1-3-6(7)8/h1-5H,(H,13,14).
What are the key properties of 2-(1-benzofuran-3-yl)-2-diazoacetic acid?
2-(1-benzofuran-3-yl)-2-diazoacetic acid has a molecular weight of 202.17 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-yl)-2-diazoacetic acid is sourced from PubChem (CID 123632265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).