(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

C17H12N2O6 — CID 1125809

IUPAC(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H12N2O6/c20-15-12-7-6-11(19(24)25)9-13(12)16(21)18(15)14(17(22)23)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,23)/t14-/m0/s1
InChIKeyWISRJFFDLLKMLK-AWEZNQCLSA-N
MW340.29 g/mol
LogP1.89
Rot. Bonds5

About (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 1125809) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID1125809
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H12N2O6/c20-15-12-7-6-11(19(24)25)9-13(12)16(21)18(15)14(17(22)23)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,23)/t14-/m0/s1
InChIKeyWISRJFFDLLKMLK-AWEZNQCLSA-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

4-Nitro-N-methylphthalimide
CID 92321
4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816
2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
2-(4-Nitrobenzyl)isoindole-1,3-dione
CID 270867
2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 272738
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-methyl-5-nitro-benzoylamino)-phenyl]-propionic acid
CID 10256855
4-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 798266
N-cyclohexyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385615
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
CID 9112714
2-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-nitroisoindoline-1,3-dione
CID 3087084
2-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 2825592
4-(4-Nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (CID 1125809) is (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is WISRJFFDLLKMLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-15-12-7-6-11(19(24)25)9-13(12)16(21)18(15)14(17(22)23)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
(2S)-2-(5-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 (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 1125809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).