3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one

C17H14N2O6 — CID 3777776

IUPAC3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1cc([N+](=O)[O-])ccc1O)C(=O)N2
InChIInChI=1S/C17H14N2O6/c1-24-15-7-11-12(17(21)18-13(11)8-16(15)25-2)6-9-5-10(19(22)23)3-4-14(9)20/h3-8,20H,1-2H3,(H,18,21)
InChIKeyKOIVTDFVGZKUEF-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.81
Rot. Bonds4

About 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one

3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one (PubChem CID 3777776) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
PubChem CID3777776
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)C(=Cc1cc([N+](=O)[O-])ccc1O)C(=O)N2
InChIInChI=1S/C17H14N2O6/c1-24-15-7-11-12(17(21)18-13(11)8-16(15)25-2)6-9-5-10(19(22)23)3-4-14(9)20/h3-8,20H,1-2H3,(H,18,21)
InChIKeyKOIVTDFVGZKUEF-UHFFFAOYSA-N
XLogP2.81
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 6889422
3-[(2-hydroxy-5-methylphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3794321
(3Z)-3-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 6889590
3-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 3379285
(3Z)-3-[(3-ethoxy-2-hydroxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 51063603
3-[(2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57131963
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5334028
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6871953
ethane;2-methoxy-4-nitrophenol
CID 91188946
5-(2-chloroethyl)-3-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1H-indol-2-one
CID 57075917
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one (CID 3777776) is 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one is COc1cc2c(cc1OC)C(=Cc1cc([N+](=O)[O-])ccc1O)C(=O)N2.
What is the InChIKey of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is KOIVTDFVGZKUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-24-15-7-11-12(17(21)18-13(11)8-16(15)25-2)6-9-5-10(19(22)23)3-4-14(9)20/h3-8,20H,1-2H3,(H,18,21).
What are the key properties of 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 342.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrophenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 3777776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).