6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

C17H10N2O5 — CID 71278728

IUPAC6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc21
InChIInChI=1S/C17H10N2O5/c20-11-2-3-12-15(7-11)24-16(17(12)21)5-9-8-18-14-4-1-10(19(22)23)6-13(9)14/h1-8,18,20H
InChIKeyYNGJQUKUPDQCBI-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.40
Rot. Bonds2

About 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one

6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 71278728) has the molecular formula C17H10N2O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID71278728
Molecular FormulaC17H10N2O5
Molecular Weight322.28 g/mol
Exact Mass322.06
IUPAC Name6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc21
InChIInChI=1S/C17H10N2O5/c20-11-2-3-12-15(7-11)24-16(17(12)21)5-9-8-18-14-4-1-10(19(22)23)6-13(9)14/h1-8,18,20H
InChIKeyYNGJQUKUPDQCBI-UHFFFAOYSA-N
XLogP3.40
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one (CID 71278728) is 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2cc(O)ccc21.
What is the InChIKey of 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is YNGJQUKUPDQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O5/c20-11-2-3-12-15(7-11)24-16(17(12)21)5-9-8-18-14-4-1-10(19(22)23)6-13(9)14/h1-8,18,20H.
What are the key properties of 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one?
6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 322.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 71278728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).