2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione

C14H11N3O6 — CID 10805414

IUPAC2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESC[C@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H11N3O6/c1-14(6-5-9(18)15-13(14)21)16-11(19)7-3-2-4-8(17(22)23)10(7)12(16)20/h2-4H,5-6H2,1H3,(H,15,18,21)/t14-/m0/s1
InChIKeySSFKURSGJRBEPO-AWEZNQCLSA-N
MW317.26 g/mol
LogP0.39
Rot. Bonds2

About 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 10805414) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID10805414
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESC[C@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C14H11N3O6/c1-14(6-5-9(18)15-13(14)21)16-11(19)7-3-2-4-8(17(22)23)10(7)12(16)20/h2-4H,5-6H2,1H3,(H,15,18,21)/t14-/m0/s1
InChIKeySSFKURSGJRBEPO-AWEZNQCLSA-N
XLogP0.39
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
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 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione (CID 10805414) is 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione is C[C@]1(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is SSFKURSGJRBEPO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H11N3O6/c1-14(6-5-9(18)15-13(14)21)16-11(19)7-3-2-4-8(17(22)23)10(7)12(16)20/h2-4H,5-6H2,1H3,(H,15,18,21)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 317.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 10805414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).