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

C17H12N2O6 — CID 9112714

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O6/c20-15(9-11-5-1-4-8-14(11)19(23)24)25-10-18-16(21)12-6-2-3-7-13(12)17(18)22/h1-8H,9-10H2
InChIKeyHFVCONLHRKLQTL-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.93
Rot. Bonds5

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

(1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate (PubChem CID 9112714) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
PubChem CID9112714
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O6/c20-15(9-11-5-1-4-8-14(11)19(23)24)25-10-18-16(21)12-6-2-3-7-13(12)17(18)22/h1-8H,9-10H2
InChIKeyHFVCONLHRKLQTL-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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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate (CID 9112714) is (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate?
The InChIKey is HFVCONLHRKLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c20-15(9-11-5-1-4-8-14(11)19(23)24)25-10-18-16(21)12-6-2-3-7-13(12)17(18)22/h1-8H,9-10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)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 (1,3-dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 9112714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).