2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one

C10H10N2O7S — CID 82850585

IUPAC2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CC(O)CO
InChIInChI=1S/C10H10N2O7S/c13-5-7(14)4-11-10(15)8-3-6(12(16)17)1-2-9(8)20(11,18)19/h1-3,7,13-14H,4-5H2
InChIKeyOICNFXRQOYZMJQ-UHFFFAOYSA-N
MW302.26 g/mol
LogP-0.91
Rot. Bonds4

About 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one

2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 82850585) has the molecular formula C10H10N2O7S and a molecular weight of 302.26 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID82850585
Molecular FormulaC10H10N2O7S
Molecular Weight302.26 g/mol
Exact Mass302.02
IUPAC Name2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CC(O)CO
InChIInChI=1S/C10H10N2O7S/c13-5-7(14)4-11-10(15)8-3-6(12(16)17)1-2-9(8)20(11,18)19/h1-3,7,13-14H,4-5H2
InChIKeyOICNFXRQOYZMJQ-UHFFFAOYSA-N
XLogP-0.91
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one (CID 82850585) is 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is OICNFXRQOYZMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7S/c13-5-7(14)4-11-10(15)8-3-6(12(16)17)1-2-9(8)20(11,18)19/h1-3,7,13-14H,4-5H2.
What are the key properties of 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one?
2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 302.26 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 82850585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).