(2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one

C15H9N3O5 — CID 87879037

IUPAC(2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Nc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C15H9N3O5/c19-15-12(8-9-4-6-10(7-5-9)17(20)21)16-11-2-1-3-13(14(11)15)18(22)23/h1-8,16H/b12-8-
InChIKeyCILMUTWJPVEAPS-WQLSENKSSA-N
MW311.25 g/mol
LogP3.15
Rot. Bonds3

About (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one

(2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one (PubChem CID 87879037) has the molecular formula C15H9N3O5 and a molecular weight of 311.25 g/mol. Its IUPAC name is (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one.

Molecular Properties

Compound Name(2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one
PubChem CID87879037
Molecular FormulaC15H9N3O5
Molecular Weight311.25 g/mol
Exact Mass311.05
IUPAC Name(2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Nc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C15H9N3O5/c19-15-12(8-9-4-6-10(7-5-9)17(20)21)16-11-2-1-3-13(14(11)15)18(22)23/h1-8,16H/b12-8-
InChIKeyCILMUTWJPVEAPS-WQLSENKSSA-N
XLogP3.15
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one?
The IUPAC name of (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one (CID 87879037) is (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one.
What is the SMILES notation for (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one?
The canonical SMILES for (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Nc2cccc([N+](=O)[O-])c21.
What is the InChIKey of (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one?
The InChIKey is CILMUTWJPVEAPS-WQLSENKSSA-N. The full InChI is InChI=1S/C15H9N3O5/c19-15-12(8-9-4-6-10(7-5-9)17(20)21)16-11-2-1-3-13(14(11)15)18(22)23/h1-8,16H/b12-8-.
What are the key properties of (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one?
(2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one has a molecular weight of 311.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-nitro-2-[(4-nitrophenyl)methylidene]-1H-indol-3-one is sourced from PubChem (CID 87879037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).