2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate

C17H13N3O6 — CID 5278743

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13N3O6/c21-15-13-3-1-2-4-14(13)16(22)19(15)9-10-26-17(23)18-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H,18,23)
InChIKeyQJVNNCYAELTOME-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.44
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate

2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate (PubChem CID 5278743) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate
PubChem CID5278743
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13N3O6/c21-15-13-3-1-2-4-14(13)16(22)19(15)9-10-26-17(23)18-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H,18,23)
InChIKeyQJVNNCYAELTOME-UHFFFAOYSA-N
XLogP2.44
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate (CID 5278743) is 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate?
The InChIKey is QJVNNCYAELTOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6/c21-15-13-3-1-2-4-14(13)16(22)19(15)9-10-26-17(23)18-11-5-7-12(8-6-11)20(24)25/h1-8H,9-10H2,(H,18,23).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate?
2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate has a molecular weight of 355.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 5278743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).