[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C18H11ClN2O7 — CID 1295643

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C18H11ClN2O7/c19-12-6-2-1-4-10(12)14(22)9-28-15(23)8-20-17(24)11-5-3-7-13(21(26)27)16(11)18(20)25/h1-7H,8-9H2
InChIKeyZKNIWXLVDJRIET-UHFFFAOYSA-N
MW402.75 g/mol
LogP2.27
Rot. Bonds6

About [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1295643) has the molecular formula C18H11ClN2O7 and a molecular weight of 402.75 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1295643
Molecular FormulaC18H11ClN2O7
Molecular Weight402.75 g/mol
Exact Mass402.03
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C18H11ClN2O7/c19-12-6-2-1-4-10(12)14(22)9-28-15(23)8-20-17(24)11-5-3-7-13(21(26)27)16(11)18(20)25/h1-7H,8-9H2
InChIKeyZKNIWXLVDJRIET-UHFFFAOYSA-N
XLogP2.27
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 52.27
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

phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2707349
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182361
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2588033
[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-(2-chlorophenyl)-2-oxoethyl] (2R)-4-methylsulfonyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 126187422

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 1295643) is [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZKNIWXLVDJRIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O7/c19-12-6-2-1-4-10(12)14(22)9-28-15(23)8-20-17(24)11-5-3-7-13(21(26)27)16(11)18(20)25/h1-7H,8-9H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 402.75 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1295643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).