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

C17H12N2O6 — CID 800656

IUPAC(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O6/c20-15(25-10-11-5-7-12(8-6-11)19(23)24)9-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-8H,9-10H2
InChIKeyLMNTVRZNWHUEIT-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.93
Rot. Bonds5

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

(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 800656) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID800656
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O6/c20-15(25-10-11-5-7-12(8-6-11)19(23)24)9-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-8H,9-10H2
InChIKeyLMNTVRZNWHUEIT-UHFFFAOYSA-N
XLogP1.93
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
(4-nitrophenyl)methyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710892
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796972
(4-nitrophenyl)methyl 2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetate
CID 9136770
(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587487
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 800656) is (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LMNTVRZNWHUEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-15(25-10-11-5-7-12(8-6-11)19(23)24)9-18-16(21)13-3-1-2-4-14(13)17(18)22/h1-8H,9-10H2.
What are the key properties of (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate?
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 340.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 800656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).