ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate

C19H16N2O6 — CID 21116223

IUPACethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKeyRVEIAMZETABDBE-INIZCTEOSA-N
MW368.35 g/mol
LogP2.37
Rot. Bonds6

About ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate (PubChem CID 21116223) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
PubChem CID21116223
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nameethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKeyRVEIAMZETABDBE-INIZCTEOSA-N
XLogP2.37
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 ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate (CID 21116223) is ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
The InChIKey is RVEIAMZETABDBE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate?
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate has a molecular weight of 368.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 21116223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).