3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one

C16H10N2O4 — CID 948057

IUPAC3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O4/c19-15(10-4-3-5-11(8-10)18(21)22)9-13-12-6-1-2-7-14(12)17-16(13)20/h1-9H,(H,17,20)
InChIKeyZKZSJEHTKOAWLG-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.81
Rot. Bonds3

About 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one

3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 948057) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID948057
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2C1=CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O4/c19-15(10-4-3-5-11(8-10)18(21)22)9-13-12-6-1-2-7-14(12)17-16(13)20/h1-9H,(H,17,20)
InChIKeyZKZSJEHTKOAWLG-UHFFFAOYSA-N
XLogP2.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.81
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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Related Compounds

(3Z)-3-phenacylidene-1H-indol-2-one
CID 682362
[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
CID 136691655
(3Z)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947880
(2E)-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 2345191
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
CID 135820583
(2E)-2-(3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene)-1-(3-nitrophenyl)ethanone
CID 5388448
(2Z)-2-[(3R)-3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene]-1-(3-nitrophenyl)ethanone
CID 98556530
(2Z)-2-(3-hydroxy-6-nitro-3,4-dihydro-1H-quinoxalin-2-ylidene)-1-(3-nitrophenyl)ethanone
CID 6277000
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 91942073
(3E)-3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 6363126

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one (CID 948057) is 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one is O=C1Nc2ccccc2C1=CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is ZKZSJEHTKOAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-15(10-4-3-5-11(8-10)18(21)22)9-13-12-6-1-2-7-14(12)17-16(13)20/h1-9H,(H,17,20).
What are the key properties of 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one?
3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 294.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-nitrophenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 948057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).