ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate

C19H16N2O6 — CID 102164379

IUPACethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate
SMILESCCOC(=O)C(C(c1ccccc1)N1C(=O)c2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)16(21(25)26)15(12-8-4-3-5-9-12)20-17(22)13-10-6-7-11-14(13)18(20)23/h3-11,15-16H,2H2,1H3
InChIKeyHTDMFUBXOXTJKA-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.23
Rot. Bonds6

About ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate

ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate (PubChem CID 102164379) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate
PubChem CID102164379
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nameethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate
SMILESCCOC(=O)C(C(c1ccccc1)N1C(=O)c2ccccc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)16(21(25)26)15(12-8-4-3-5-9-12)20-17(22)13-10-6-7-11-14(13)18(20)23/h3-11,15-16H,2H2,1H3
InChIKeyHTDMFUBXOXTJKA-UHFFFAOYSA-N
XLogP2.23
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
CID 135006822
ethyl 2-nitro-3-phenyl-3-propylsulfanylpropanoate
CID 132543955
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
1-O-ethyl 6-O-propan-2-yl (3R)-2-nitro-5-oxo-3-phenylhexanedioate
CID 102228882
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate?
The IUPAC name of ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate (CID 102164379) is ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate is CCOC(=O)C(C(c1ccccc1)N1C(=O)c2ccccc2C1=O)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate?
The InChIKey is HTDMFUBXOXTJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-27-19(24)16(21(25)26)15(12-8-4-3-5-9-12)20-17(22)13-10-6-7-11-14(13)18(20)23/h3-11,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate?
ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate has a molecular weight of 368.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate is sourced from PubChem (CID 102164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).