(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H15N3O8 — CID 126185388

IUPAC(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O8/c1-13-5-8-19(20(9-13)26(32)33)24-21(27)17-7-6-15(11-18(17)22(24)28)23(29)34-12-14-3-2-4-16(10-14)25(30)31/h2-11H,12H2,1H3
InChIKeyPGMIFIWQCCYERG-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.97
Rot. Bonds6

About (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126185388) has the molecular formula C23H15N3O8 and a molecular weight of 461.39 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID126185388
Molecular FormulaC23H15N3O8
Molecular Weight461.39 g/mol
Exact Mass461.09
IUPAC Name(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O8/c1-13-5-8-19(20(9-13)26(32)33)24-21(27)17-7-6-15(11-18(17)22(24)28)23(29)34-12-14-3-2-4-16(10-14)25(30)31/h2-11H,12H2,1H3
InChIKeyPGMIFIWQCCYERG-UHFFFAOYSA-N
XLogP3.97
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2935557
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188680
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126187160
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096381
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 126185388) is (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PGMIFIWQCCYERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O8/c1-13-5-8-19(20(9-13)26(32)33)24-21(27)17-7-6-15(11-18(17)22(24)28)23(29)34-12-14-3-2-4-16(10-14)25(30)31/h2-11H,12H2,1H3.
What are the key properties of (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 461.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126185388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).