1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone

C10H9NO5 — CID 23260498

IUPAC1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](O)[C@@H]([N+](=O)[O-])O2
InChIInChI=1S/C10H9NO5/c1-5(12)6-2-3-8-7(4-6)9(13)10(16-8)11(14)15/h2-4,9-10,13H,1H3/t9-,10+/m1/s1
InChIKeyZSAYSJBGGIWZDY-ZJUUUORDSA-N
MW223.18 g/mol
LogP0.92
Rot. Bonds2

About 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone

1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone (PubChem CID 23260498) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID23260498
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](O)[C@@H]([N+](=O)[O-])O2
InChIInChI=1S/C10H9NO5/c1-5(12)6-2-3-8-7(4-6)9(13)10(16-8)11(14)15/h2-4,9-10,13H,1H3/t9-,10+/m1/s1
InChIKeyZSAYSJBGGIWZDY-ZJUUUORDSA-N
XLogP0.92
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone (CID 23260498) is 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H](O)[C@@H]([N+](=O)[O-])O2.
What is the InChIKey of 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone?
The InChIKey is ZSAYSJBGGIWZDY-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H9NO5/c1-5(12)6-2-3-8-7(4-6)9(13)10(16-8)11(14)15/h2-4,9-10,13H,1H3/t9-,10+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone?
1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone has a molecular weight of 223.18 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 23260498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).