(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C17H11N2O6- — CID 6939472

IUPAC(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12N2O6/c20-15-11-7-4-8-12(19(24)25)14(11)16(21)18(15)13(17(22)23)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H,22,23)/p-1/t13-/m0/s1
InChIKeyDHPPYFBMYUEKJC-ZDUSSCGKSA-M
MW339.28 g/mol
LogP0.55
Rot. Bonds5

About (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 6939472) has the molecular formula C17H11N2O6- and a molecular weight of 339.28 g/mol. Its IUPAC name is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID6939472
Molecular FormulaC17H11N2O6-
Molecular Weight339.28 g/mol
Exact Mass339.06
IUPAC Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C17H12N2O6/c20-15-11-7-4-8-12(19(24)25)14(11)16(21)18(15)13(17(22)23)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H,22,23)/p-1/t13-/m0/s1
InChIKeyDHPPYFBMYUEKJC-ZDUSSCGKSA-M
XLogP0.55
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 50.55
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

lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 2059635
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 6939472) is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is DHPPYFBMYUEKJC-ZDUSSCGKSA-M. The full InChI is InChI=1S/C17H12N2O6/c20-15-11-7-4-8-12(19(24)25)14(11)16(21)18(15)13(17(22)23)9-10-5-2-1-3-6-10/h1-8,13H,9H2,(H,22,23)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 339.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 6939472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).