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

C17H11N3O8 — CID 5033322

IUPAC(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O8/c21-14(28-9-10-3-1-4-11(7-10)19(24)25)8-18-16(22)12-5-2-6-13(20(26)27)15(12)17(18)23/h1-7H,8-9H2
InChIKeyKCXQIEDDRLHSKW-UHFFFAOYSA-N
MW385.29 g/mol
LogP1.84
Rot. Bonds6

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

(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 5033322) has the molecular formula C17H11N3O8 and a molecular weight of 385.29 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID5033322
Molecular FormulaC17H11N3O8
Molecular Weight385.29 g/mol
Exact Mass385.05
IUPAC Name(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11N3O8/c21-14(28-9-10-3-1-4-11(7-10)19(24)25)8-18-16(22)12-5-2-6-13(20(26)27)15(12)17(18)23/h1-7H,8-9H2
InChIKeyKCXQIEDDRLHSKW-UHFFFAOYSA-N
XLogP1.84
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403509
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55730660
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183616
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7183677
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 5033322) is (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is KCXQIEDDRLHSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O8/c21-14(28-9-10-3-1-4-11(7-10)19(24)25)8-18-16(22)12-5-2-6-13(20(26)27)15(12)17(18)23/h1-7H,8-9H2.
What are the key properties of (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 385.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 5033322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).