1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione

C16H10N2O5 — CID 3906745

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O5/c19-14(10-4-3-5-11(8-10)18(22)23)9-17-13-7-2-1-6-12(13)15(20)16(17)21/h1-8H,9H2
InChIKeyWRXNMDGICAZEQR-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione

1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione (PubChem CID 3906745) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione
PubChem CID3906745
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O5/c19-14(10-4-3-5-11(8-10)18(22)23)9-17-13-7-2-1-6-12(13)15(20)16(17)21/h1-8H,9H2
InChIKeyWRXNMDGICAZEQR-UHFFFAOYSA-N
XLogP2.01
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701
2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
6-chloro-1-phenacylindole-2,3-dione
CID 62023849
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
(5Z)-5-[(3-nitrophenyl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 18847894
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione (CID 3906745) is 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione is O=C(CN1C(=O)C(=O)c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione?
The InChIKey is WRXNMDGICAZEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-14(10-4-3-5-11(8-10)18(22)23)9-17-13-7-2-1-6-12(13)15(20)16(17)21/h1-8H,9H2.
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione?
1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione has a molecular weight of 310.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 3906745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).