phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C18H12N2O7 — CID 3996140

IUPACphenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H12N2O7/c21-14(11-5-2-1-3-6-11)10-27-15(22)9-19-17(23)12-7-4-8-13(20(25)26)16(12)18(19)24/h1-8H,9-10H2
InChIKeyXNSNYMBSHWWWFK-UHFFFAOYSA-N
MW368.30 g/mol
LogP1.62
Rot. Bonds6

About phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 3996140) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namephenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID3996140
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Namephenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H12N2O7/c21-14(11-5-2-1-3-6-11)10-27-15(22)9-19-17(23)12-7-4-8-13(20(25)26)16(12)18(19)24/h1-8H,9-10H2
InChIKeyXNSNYMBSHWWWFK-UHFFFAOYSA-N
XLogP1.62
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.62
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-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 3996140) is phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is XNSNYMBSHWWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7/c21-14(11-5-2-1-3-6-11)10-27-15(22)9-19-17(23)12-7-4-8-13(20(25)26)16(12)18(19)24/h1-8H,9-10H2.
What are the key properties of phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 368.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 3996140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).