2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione

C15H13N3O7 — CID 69247749

IUPAC2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1CCO
InChIInChI=1S/C15H13N3O7/c19-6-5-16-12(20)4-3-11(15(16)23)17-13(21)9-2-1-8(18(24)25)7-10(9)14(17)22/h1-2,7,11,19H,3-6H2
InChIKeyLBPXWOTXROZZAS-UHFFFAOYSA-N
MW347.28 g/mol
LogP-0.30
Rot. Bonds4

About 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione

2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 69247749) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
PubChem CID69247749
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Name2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1CCO
InChIInChI=1S/C15H13N3O7/c19-6-5-16-12(20)4-3-11(15(16)23)17-13(21)9-2-1-8(18(24)25)7-10(9)14(17)22/h1-2,7,11,19H,3-6H2
InChIKeyLBPXWOTXROZZAS-UHFFFAOYSA-N
XLogP-0.30
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione
CID 22893957
5-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;2-(diethylamino)acetic acid
CID 69247729
2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-nitroisoindole-1,3-dione
CID 157237277
3-amino-5-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 59765248
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69248230
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-4-(methylamino)isoindole-1,3-dione;2-(methylamino)acetic acid
CID 69248780

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione (CID 69247749) is 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1CCO.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
The InChIKey is LBPXWOTXROZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O7/c19-6-5-16-12(20)4-3-11(15(16)23)17-13(21)9-2-1-8(18(24)25)7-10(9)14(17)22/h1-2,7,11,19H,3-6H2.
What are the key properties of 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione?
2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 347.28 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 69247749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).