2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione

C11H11N3O5 — CID 18070718

IUPAC2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
SMILESNCC(O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H11N3O5/c12-4-6(15)5-13-10(16)7-2-1-3-8(14(18)19)9(7)11(13)17/h1-3,6,15H,4-5,12H2
InChIKeyYTSVILVXVDDFRT-UHFFFAOYSA-N
MW265.22 g/mol
LogP-0.49
Rot. Bonds4

About 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione

2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione (PubChem CID 18070718) has the molecular formula C11H11N3O5 and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
PubChem CID18070718
Molecular FormulaC11H11N3O5
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
SMILESNCC(O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C11H11N3O5/c12-4-6(15)5-13-10(16)7-2-1-3-8(14(18)19)9(7)11(13)17/h1-3,6,15H,4-5,12H2
InChIKeyYTSVILVXVDDFRT-UHFFFAOYSA-N
XLogP-0.49
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
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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Related Compounds

2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-4-nitroisoindole-1,3-dione
CID 51223141
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
CID 55504954

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione (CID 18070718) is 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione is NCC(O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione?
The InChIKey is YTSVILVXVDDFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c12-4-6(15)5-13-10(16)7-2-1-3-8(14(18)19)9(7)11(13)17/h1-3,6,15H,4-5,12H2.
What are the key properties of 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione?
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione has a molecular weight of 265.22 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 18070718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).