2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione

C15H13N3O5 — CID 20824977

IUPAC2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c19-10(8-16-7-3-6-13(16)18(22)23)9-17-14(20)11-4-1-2-5-12(11)15(17)21/h1-7,10,19H,8-9H2
InChIKeyISLRAIAZSFTEFT-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.05
Rot. Bonds5

About 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione

2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 20824977) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
PubChem CID20824977
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c19-10(8-16-7-3-6-13(16)18(22)23)9-17-14(20)11-4-1-2-5-12(11)15(17)21/h1-7,10,19H,8-9H2
InChIKeyISLRAIAZSFTEFT-UHFFFAOYSA-N
XLogP1.05
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.05
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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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
2-(3-carbazol-9-yl-2-hydroxypropyl)isoindole-1,3-dione
CID 2851792
2-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]isoindole-1,3-dione
CID 991448
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
CID 899214
2-(3-hydroxy-4-nitrobutyl)isoindole-1,3-dione
CID 2946072
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475688

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione (CID 20824977) is 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(O)Cn1cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is ISLRAIAZSFTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c19-10(8-16-7-3-6-13(16)18(22)23)9-17-14(20)11-4-1-2-5-12(11)15(17)21/h1-7,10,19H,8-9H2.
What are the key properties of 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione?
2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 315.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 20824977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).