2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione

C18H16N2O5 — CID 11493836

IUPAC2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c21-16(11-19(24)25)15(10-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23/h1-9,15-16,21H,10-11H2/t15-,16-/m1/s1
InChIKeyBXPXBRWENKFNEP-HZPDHXFCSA-N
MW340.33 g/mol
LogP1.53
Rot. Bonds6

About 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione

2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione (PubChem CID 11493836) has the molecular formula C18H16N2O5 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
PubChem CID11493836
Molecular FormulaC18H16N2O5
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C18H16N2O5/c21-16(11-19(24)25)15(10-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23/h1-9,15-16,21H,10-11H2/t15-,16-/m1/s1
InChIKeyBXPXBRWENKFNEP-HZPDHXFCSA-N
XLogP1.53
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.53
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

(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile
CID 70392189
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
2-(3-hydroxy-4-nitrobutyl)isoindole-1,3-dione
CID 2946072
2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
CID 899214
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
3-benzyl-1-nitrononan-2-ol
CID 141435156
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione (CID 11493836) is 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H](Cc1ccccc1)[C@H](O)C[N+](=O)[O-].
What is the InChIKey of 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione?
The InChIKey is BXPXBRWENKFNEP-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-16(11-19(24)25)15(10-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23/h1-9,15-16,21H,10-11H2/t15-,16-/m1/s1.
What are the key properties of 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione?
2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione has a molecular weight of 340.33 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 11493836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).