2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione

C12H12N2O5 — CID 899214

IUPAC2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c15-8(7-14(18)19)5-6-13-11(16)9-3-1-2-4-10(9)12(13)17/h1-4,8,15H,5-7H2/t8-/m0/s1
InChIKeyPJUVZZCSBFTSAT-QMMMGPOBSA-N
MW264.24 g/mol
LogP0.31
Rot. Bonds5

About 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione

2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione (PubChem CID 899214) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
PubChem CID899214
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c15-8(7-14(18)19)5-6-13-11(16)9-3-1-2-4-10(9)12(13)17/h1-4,8,15H,5-7H2/t8-/m0/s1
InChIKeyPJUVZZCSBFTSAT-QMMMGPOBSA-N
XLogP0.31
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.31
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-(3-hydroxy-4-nitrobutyl)isoindole-1,3-dione
CID 2946072
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 11493836
2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
CID 20824977
2-(4-hydroxy-6-phenylhexyl)isoindole-1,3-dione
CID 58386199
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
ethyl 8-(1,3-dioxoisoindol-2-yl)-6-hydroxyoctanoate
CID 170886181
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione (CID 899214) is 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[C@H](O)C[N+](=O)[O-].
What is the InChIKey of 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione?
The InChIKey is PJUVZZCSBFTSAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O5/c15-8(7-14(18)19)5-6-13-11(16)9-3-1-2-4-10(9)12(13)17/h1-4,8,15H,5-7H2/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione?
2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione has a molecular weight of 264.24 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione is sourced from PubChem (CID 899214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).