(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

C17H12N2O6 — CID 763401

IUPAC(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
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)/t13-/m1/s1
InChIKeyDHPPYFBMYUEKJC-CYBMUJFWSA-N
MW340.29 g/mol
LogP1.89
Rot. Bonds5

About (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 763401) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID763401
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
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)/t13-/m1/s1
InChIKeyDHPPYFBMYUEKJC-CYBMUJFWSA-N
XLogP1.89
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
[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)hexanoate
CID 2059635
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
CID 40548160
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (CID 763401) is (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is DHPPYFBMYUEKJC-CYBMUJFWSA-N. 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)/t13-/m1/s1.
What are the key properties of (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid has a molecular weight of 340.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 763401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).