5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one

C16H10Br2N2O4 — CID 57021361

IUPAC5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)N2
InChIInChI=1S/C16H10Br2N2O4/c1-7-10(17)6-11(18)15-14(7)9(16(22)19-15)4-8-2-3-12(20(23)24)13(21)5-8/h2-6,21H,1H3,(H,19,22)
InChIKeyWZLIGSVRZPSRCC-UHFFFAOYSA-N
MW454.07 g/mol
LogP4.63
Rot. Bonds2

About 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one

5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one (PubChem CID 57021361) has the molecular formula C16H10Br2N2O4 and a molecular weight of 454.07 g/mol. Its IUPAC name is 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one.

Molecular Properties

Compound Name5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
PubChem CID57021361
Molecular FormulaC16H10Br2N2O4
Molecular Weight454.07 g/mol
Exact Mass451.90
IUPAC Name5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one
SMILESCc1c(Br)cc(Br)c2c1C(=Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)N2
InChIInChI=1S/C16H10Br2N2O4/c1-7-10(17)6-11(18)15-14(7)9(16(22)19-15)4-8-2-3-12(20(23)24)13(21)5-8/h2-6,21H,1H3,(H,19,22)
InChIKeyWZLIGSVRZPSRCC-UHFFFAOYSA-N
XLogP4.63
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.07
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?
The IUPAC name of 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one (CID 57021361) is 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one.
What is the SMILES notation for 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?
The canonical SMILES for 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one is Cc1c(Br)cc(Br)c2c1C(=Cc1ccc([N+](=O)[O-])c(O)c1)C(=O)N2.
What is the InChIKey of 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?
The InChIKey is WZLIGSVRZPSRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2N2O4/c1-7-10(17)6-11(18)15-14(7)9(16(22)19-15)4-8-2-3-12(20(23)24)13(21)5-8/h2-6,21H,1H3,(H,19,22).
What are the key properties of 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one?
5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one has a molecular weight of 454.07 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-3-[(3-hydroxy-4-nitrophenyl)methylidene]-4-methyl-1H-indol-2-one is sourced from PubChem (CID 57021361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).