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

C17H10N2O6 — CID 5142305

IUPAC[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C17H10N2O6/c1-2-14(20)25-11-8-6-10(7-9-11)18-16(21)12-4-3-5-13(19(23)24)15(12)17(18)22/h2-9H,1H2
InChIKeyRXHJELABSUSYRH-UHFFFAOYSA-N
MW338.28 g/mol
LogP2.49
Rot. Bonds4

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

[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate (PubChem CID 5142305) has the molecular formula C17H10N2O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
PubChem CID5142305
Molecular FormulaC17H10N2O6
Molecular Weight338.28 g/mol
Exact Mass338.05
IUPAC Name[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C17H10N2O6/c1-2-14(20)25-11-8-6-10(7-9-11)18-16(21)12-4-3-5-13(19(23)24)15(12)17(18)22/h2-9H,1H2
InChIKeyRXHJELABSUSYRH-UHFFFAOYSA-N
XLogP2.49
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 52.49
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] 2-methylprop-2-enoate
CID 1100283
(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-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507
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
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
CID 3970066
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate (CID 5142305) is [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is RXHJELABSUSYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O6/c1-2-14(20)25-11-8-6-10(7-9-11)18-16(21)12-4-3-5-13(19(23)24)15(12)17(18)22/h2-9H,1H2.
What are the key properties of [4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate?
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate has a molecular weight of 338.28 g/mol, XLogP of 2.49, 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] prop-2-enoate is sourced from PubChem (CID 5142305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).