(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C22H14N2O6 — CID 5096381

IUPAC(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C22H14N2O6/c1-13-5-2-3-8-19(13)23-20(25)17-10-9-14(11-18(17)21(23)26)22(27)30-16-7-4-6-15(12-16)24(28)29/h2-12H,1H3
InChIKeyBHTLJDVTYAJNOP-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.92
Rot. Bonds4

About (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5096381) has the molecular formula C22H14N2O6 and a molecular weight of 402.36 g/mol. Its IUPAC name is (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID5096381
Molecular FormulaC22H14N2O6
Molecular Weight402.36 g/mol
Exact Mass402.09
IUPAC Name(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C22H14N2O6/c1-13-5-2-3-8-19(13)23-20(25)17-10-9-14(11-18(17)21(23)26)22(27)30-16-7-4-6-15(12-16)24(28)29/h2-12H,1H3
InChIKeyBHTLJDVTYAJNOP-UHFFFAOYSA-N
XLogP3.92
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1036799
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126185388
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216472

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 5096381) is (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)Oc3cccc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is BHTLJDVTYAJNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O6/c1-13-5-2-3-8-19(13)23-20(25)17-10-9-14(11-18(17)21(23)26)22(27)30-16-7-4-6-15(12-16)24(28)29/h2-12H,1H3.
What are the key properties of (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 402.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5096381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).