6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one

C11H11N3O4 — CID 170826212

IUPAC6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C11H11N3O4/c12-14-13-4-9(15)10(16)6-1-2-7-5-18-11(17)8(7)3-6/h1-3,9-10,15-16H,4-5H2
InChIKeyCRNBEALBCIVYHJ-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.06
Rot. Bonds4

About 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one

6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one (PubChem CID 170826212) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
PubChem CID170826212
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C11H11N3O4/c12-14-13-4-9(15)10(16)6-1-2-7-5-18-11(17)8(7)3-6/h1-3,9-10,15-16H,4-5H2
InChIKeyCRNBEALBCIVYHJ-UHFFFAOYSA-N
XLogP1.06
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
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

6-(3-chloro-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one
CID 171862223
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
6-(1-hydroxybutyl)-3H-2-benzofuran-1-one
CID 18332198
3,4-dihydroxy-4-(1-oxo-3H-2-benzofuran-5-yl)butanoic acid
CID 171877867
3-azido-1-[4-hydroxy-3-(1,2-oxazol-5-yl)phenyl]propane-1,2-diol
CID 170826852
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
3-azido-1-(6-methoxynaphthalen-2-yl)propane-1,2-diol
CID 170826831
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
3-azido-1-(1H-indazol-5-yl)propane-1,2-diol
CID 170826176
3-azido-1-(1H-indazol-6-yl)propane-1,2-diol
CID 170826184
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324

Frequently Asked Questions

What is the IUPAC name of 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
The IUPAC name of 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one (CID 170826212) is 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one is [N-]=[N+]=NCC(O)C(O)c1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
The InChIKey is CRNBEALBCIVYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-14-13-4-9(15)10(16)6-1-2-7-5-18-11(17)8(7)3-6/h1-3,9-10,15-16H,4-5H2.
What are the key properties of 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one?
6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one has a molecular weight of 249.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azido-1,2-dihydroxypropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 170826212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).