[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate

C18H12N2O6 — CID 1100283

IUPAC[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C18H12N2O6/c1-10(2)18(23)26-12-8-6-11(7-9-12)19-16(21)13-4-3-5-14(20(24)25)15(13)17(19)22/h3-9H,1H2,2H3
InChIKeyYEVPWPZVNJIVGS-UHFFFAOYSA-N
MW352.30 g/mol
LogP2.88
Rot. Bonds4

About [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate

[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate (PubChem CID 1100283) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
PubChem CID1100283
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C18H12N2O6/c1-10(2)18(23)26-12-8-6-11(7-9-12)19-16(21)13-4-3-5-14(20(24)25)15(13)17(19)22/h3-9H,1H2,2H3
InChIKeyYEVPWPZVNJIVGS-UHFFFAOYSA-N
XLogP2.88
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 3091548
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate (CID 1100283) is [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
The InChIKey is YEVPWPZVNJIVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6/c1-10(2)18(23)26-12-8-6-11(7-9-12)19-16(21)13-4-3-5-14(20(24)25)15(13)17(19)22/h3-9H,1H2,2H3.
What are the key properties of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate?
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate has a molecular weight of 352.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 1100283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).