4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol

C12H15N3O3 — CID 171879616

IUPAC4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H15N3O3/c13-15-14-5-3-10(16)12(17)9-1-2-11-8(7-9)4-6-18-11/h1-2,7,10,12,16-17H,3-6H2
InChIKeyFDCXGZRZMQUHEX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.72
Rot. Bonds5

About 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol

4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol (PubChem CID 171879616) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
PubChem CID171879616
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H15N3O3/c13-15-14-5-3-10(16)12(17)9-1-2-11-8(7-9)4-6-18-11/h1-2,7,10,12,16-17H,3-6H2
InChIKeyFDCXGZRZMQUHEX-UHFFFAOYSA-N
XLogP1.72
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol
CID 103454434
1-(2,3-dihydro-1-benzofuran-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820027
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(methylamino)butane-1,2-diol
CID 171890368
4-azido-1-(2,3-dihydro-1H-indol-5-yl)butane-1,2-diol
CID 171879635
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
5-[(1S)-1-azidoethyl]-2,3-dihydro-1-benzofuran
CID 104853459
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
1-(2,3-dihydro-1-benzofuran-5-yl)butan-1-ol
CID 61100081
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol (CID 171879616) is 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol?
The InChIKey is FDCXGZRZMQUHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-15-14-5-3-10(16)12(17)9-1-2-11-8(7-9)4-6-18-11/h1-2,7,10,12,16-17H,3-6H2.
What are the key properties of 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol?
4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol has a molecular weight of 249.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2,3-dihydro-1-benzofuran-5-yl)butane-1,2-diol is sourced from PubChem (CID 171879616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).