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

C16H9N2O7- — CID 7070856

IUPAC2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O7/c1-25-9-3-5-12(13(7-9)18(23)24)17-14(19)10-4-2-8(16(21)22)6-11(10)15(17)20/h2-7H,1H3,(H,21,22)/p-1
InChIKeyOWDSCKCOQPCTGM-UHFFFAOYSA-M
MW341.26 g/mol
LogP0.77
Rot. Bonds4

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

2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7070856) has the molecular formula C16H9N2O7- and a molecular weight of 341.26 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7070856
Molecular FormulaC16H9N2O7-
Molecular Weight341.26 g/mol
Exact Mass341.04
IUPAC Name2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O7/c1-25-9-3-5-12(13(7-9)18(23)24)17-14(19)10-4-2-8(16(21)22)6-11(10)15(17)20/h2-7H,1H3,(H,21,22)/p-1
InChIKeyOWDSCKCOQPCTGM-UHFFFAOYSA-M
XLogP0.77
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 50.77
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-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188680
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5124133
(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126185388
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7070856) is 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OWDSCKCOQPCTGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10N2O7/c1-25-9-3-5-12(13(7-9)18(23)24)17-14(19)10-4-2-8(16(21)22)6-11(10)15(17)20/h2-7H,1H3,(H,21,22)/p-1.
What are the key properties of 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 341.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7070856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).