(1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate

C16H10N2O6 — CID 895867

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O6/c19-14-12-3-1-2-4-13(12)15(20)17(14)9-24-16(21)10-5-7-11(8-6-10)18(22)23/h1-8H,9H2
InChIKeyGTMFSHSPLUQZGP-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.01
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate (PubChem CID 895867) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate
PubChem CID895867
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O6/c19-14-12-3-1-2-4-13(12)15(20)17(14)9-24-16(21)10-5-7-11(8-6-10)18(22)23/h1-8H,9H2
InChIKeyGTMFSHSPLUQZGP-UHFFFAOYSA-N
XLogP2.01
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.01
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 4-nitrobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate (CID 895867) is (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate?
The InChIKey is GTMFSHSPLUQZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-14-12-3-1-2-4-13(12)15(20)17(14)9-24-16(21)10-5-7-11(8-6-10)18(22)23/h1-8H,9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 4-nitrobenzoate has a molecular weight of 326.26 g/mol, XLogP of 2.01, 4 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 4-nitrobenzoate is sourced from PubChem (CID 895867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).