5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione

C19H14N4O5 — CID 32706022

IUPAC5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C19H14N4O5/c24-18-14-9-8-13(23(26)27)11-15(14)19(25)22(18)10-4-7-16-20-17(21-28-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyPUUFCUIAVRGMLP-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.87
Rot. Bonds6

About 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione

5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione (PubChem CID 32706022) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
PubChem CID32706022
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCc1nc(-c2ccccc2)no1
InChIInChI=1S/C19H14N4O5/c24-18-14-9-8-13(23(26)27)11-15(14)19(25)22(18)10-4-7-16-20-17(21-28-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyPUUFCUIAVRGMLP-UHFFFAOYSA-N
XLogP2.87
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione
CID 2231979
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 8895528
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 30556121
2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2706843
2-[4-(benzylamino)butyl]-5-nitroisoindole-1,3-dione;hydrochloride
CID 19829514
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione (CID 32706022) is 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCc1nc(-c2ccccc2)no1.
What is the InChIKey of 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The InChIKey is PUUFCUIAVRGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5/c24-18-14-9-8-13(23(26)27)11-15(14)19(25)22(18)10-4-7-16-20-17(21-28-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione has a molecular weight of 378.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 32706022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).