5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione

C17H12N2O5 — CID 127046765

IUPAC5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione
SMILESCc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1
InChIInChI=1S/C17H12N2O5/c1-9-2-4-10(5-3-9)15(20)7-11-6-12-13(8-14(11)19(23)24)17(22)18-16(12)21/h2-6,8H,7H2,1H3,(H,18,21,22)
InChIKeyNRFWJOONBBUIMU-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.21
Rot. Bonds4

About 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione

5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione (PubChem CID 127046765) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione
PubChem CID127046765
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione
SMILESCc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1
InChIInChI=1S/C17H12N2O5/c1-9-2-4-10(5-3-9)15(20)7-11-6-12-13(8-14(11)19(23)24)17(22)18-16(12)21/h2-6,8H,7H2,1H3,(H,18,21,22)
InChIKeyNRFWJOONBBUIMU-UHFFFAOYSA-N
XLogP2.21
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.21
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

4-Nitro-N-methylphthalimide
CID 92321
4-Nitrophthalimide
CID 6969
2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CID 93297
3-Nitrophthalimide
CID 11779
13-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190929
14-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190930
2-(2,6-diisopropylphenyl)-5-amino-1H-isoindole-1,3-dione
CID 1235479
4-Nitro-N-phenylphthalimide
CID 762600
N-(2,3-dihydro-1H-inden-5-yl)-3-methyl-4-nitrobenzamide
CID 903992
5-[(3-nitrophenyl)carbonyl]-1H-isoindole-1,3(2H)-dione
CID 2254521
4-Amino-N-(2,6-dimethylphenyl)phthalimide
CID 124031
4-(tert-butyl)-N-(1,3-dioxoisoindolin-5-yl)benzamide
CID 2231612

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione?
The IUPAC name of 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione (CID 127046765) is 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione?
The canonical SMILES for 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione is Cc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione?
The InChIKey is NRFWJOONBBUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-9-2-4-10(5-3-9)15(20)7-11-6-12-13(8-14(11)19(23)24)17(22)18-16(12)21/h2-6,8H,7H2,1H3,(H,18,21,22).
What are the key properties of 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione?
5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione has a molecular weight of 324.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)-2-oxoethyl]-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 127046765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).