2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione

C15H13N3O5 — CID 58708265

IUPAC2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESC=C1CC[C@@](C)(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
InChIInChI=1S/C15H13N3O5/c1-8-6-7-15(2,14(21)16-8)17-12(19)9-4-3-5-10(18(22)23)11(9)13(17)20/h3-5H,1,6-7H2,2H3,(H,16,21)/t15-/m1/s1
InChIKeyKABPKZLFMQIQRH-OAHLLOKOSA-N
MW315.29 g/mol
LogP1.37
Rot. Bonds2

About 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 58708265) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID58708265
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESC=C1CC[C@@](C)(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1
InChIInChI=1S/C15H13N3O5/c1-8-6-7-15(2,14(21)16-8)17-12(19)9-4-3-5-10(18(22)23)11(9)13(17)20/h3-5H,1,6-7H2,2H3,(H,16,21)/t15-/m1/s1
InChIKeyKABPKZLFMQIQRH-OAHLLOKOSA-N
XLogP1.37
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.37
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

2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 10805414
ethane;2-(3-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163267686
4-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-amino-2-(3-methyl-6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;methane
CID 157370430
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
(3S)-3-amino-3-methylpiperidine-2,6-dione;2-[(3S)-3-methyl-6-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione;4-nitro-2-benzofuran-1,3-dione;hydrate;hydrobromide
CID 161215934
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
2-[2-(2,3-dimethoxyphenyl)-3-methyl-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 46242617
4-amino-2-[(3S)-2,6-dioxo-3-(trideuteriomethyl)piperidin-3-yl]isoindole-1,3-dione
CID 140915010
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-nitroisoindole-1,3-dione
CID 11779
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione (CID 58708265) is 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione is C=C1CC[C@@](C)(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1.
What is the InChIKey of 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is KABPKZLFMQIQRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-8-6-7-15(2,14(21)16-8)17-12(19)9-4-3-5-10(18(22)23)11(9)13(17)20/h3-5H,1,6-7H2,2H3,(H,16,21)/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 315.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 58708265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).