methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate

C19H14N2O8 — CID 4858491

IUPACmethyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C19H14N2O8/c1-28-15(22)9-11-5-7-12(8-6-11)29-16(23)10-20-18(24)13-3-2-4-14(21(26)27)17(13)19(20)25/h2-8H,9-10H2,1H3
InChIKeyHSJDSHWKHDJTIL-UHFFFAOYSA-N
MW398.33 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate

methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate (PubChem CID 4858491) has the molecular formula C19H14N2O8 and a molecular weight of 398.33 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
PubChem CID4858491
Molecular FormulaC19H14N2O8
Molecular Weight398.33 g/mol
Exact Mass398.08
IUPAC Namemethyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C19H14N2O8/c1-28-15(22)9-11-5-7-12(8-6-11)29-16(23)10-20-18(24)13-3-2-4-14(21(26)27)17(13)19(20)25/h2-8H,9-10H2,1H3
InChIKeyHSJDSHWKHDJTIL-UHFFFAOYSA-N
XLogP1.51
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 51.51
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 21001822
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
(2,3-dichlorophenyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2707349
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26999144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate (CID 4858491) is methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate is COC(=O)Cc1ccc(OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate?
The InChIKey is HSJDSHWKHDJTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O8/c1-28-15(22)9-11-5-7-12(8-6-11)29-16(23)10-20-18(24)13-3-2-4-14(21(26)27)17(13)19(20)25/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate?
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate has a molecular weight of 398.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate is sourced from PubChem (CID 4858491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).