(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate

C10H7NO7 — CID 172602495

IUPAC(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1[N+](=O)[O-])C(=O)OC2O
InChIInChI=1S/C10H7NO7/c1-4(12)17-8-3-6-5(2-7(8)11(15)16)9(13)18-10(6)14/h2-3,10,14H,1H3
InChIKeyIQCMTTYYAACHCK-UHFFFAOYSA-N
MW253.17 g/mol
LogP0.68
Rot. Bonds2

About (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate

(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate (PubChem CID 172602495) has the molecular formula C10H7NO7 and a molecular weight of 253.17 g/mol. Its IUPAC name is (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate.

Molecular Properties

Compound Name(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate
PubChem CID172602495
Molecular FormulaC10H7NO7
Molecular Weight253.17 g/mol
Exact Mass253.02
IUPAC Name(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1[N+](=O)[O-])C(=O)OC2O
InChIInChI=1S/C10H7NO7/c1-4(12)17-8-3-6-5(2-7(8)11(15)16)9(13)18-10(6)14/h2-3,10,14H,1H3
InChIKeyIQCMTTYYAACHCK-UHFFFAOYSA-N
XLogP0.68
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 50.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate?
The IUPAC name of (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate (CID 172602495) is (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate.
What is the SMILES notation for (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate?
The canonical SMILES for (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate is CC(=O)Oc1cc2c(cc1[N+](=O)[O-])C(=O)OC2O.
What is the InChIKey of (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate?
The InChIKey is IQCMTTYYAACHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO7/c1-4(12)17-8-3-6-5(2-7(8)11(15)16)9(13)18-10(6)14/h2-3,10,14H,1H3.
What are the key properties of (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate?
(3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate has a molecular weight of 253.17 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6-nitro-1-oxo-3H-2-benzofuran-5-yl) acetate is sourced from PubChem (CID 172602495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).