(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one

C13H8N2O3S — CID 74982383

IUPAC(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H8N2O3S/c16-13-10(9-3-1-2-4-11(9)14-13)7-8-5-6-12(19-8)15(17)18/h1-7H,(H,14,16)/b10-7-
InChIKeyAUAHMFNEVSFPBU-YFHOEESVSA-N
MW272.29 g/mol
LogP3.15
Rot. Bonds2

About (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one

(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one (PubChem CID 74982383) has the molecular formula C13H8N2O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one
PubChem CID74982383
Molecular FormulaC13H8N2O3S
Molecular Weight272.29 g/mol
Exact Mass272.03
IUPAC Name(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C13H8N2O3S/c16-13-10(9-3-1-2-4-11(9)14-13)7-8-5-6-12(19-8)15(17)18/h1-7H,(H,14,16)/b10-7-
InChIKeyAUAHMFNEVSFPBU-YFHOEESVSA-N
XLogP3.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one (CID 74982383) is (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is AUAHMFNEVSFPBU-YFHOEESVSA-N. The full InChI is InChI=1S/C13H8N2O3S/c16-13-10(9-3-1-2-4-11(9)14-13)7-8-5-6-12(19-8)15(17)18/h1-7H,(H,14,16)/b10-7-.
What are the key properties of (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one?
(3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 272.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(5-nitrothiophen-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 74982383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).