2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione

C18H13N3O6 — CID 3722645

IUPAC2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13N3O6/c22-16-14(27-15-9-10(21(25)26)5-6-13(15)19-16)7-8-20-17(23)11-3-1-2-4-12(11)18(20)24/h1-6,9,14H,7-8H2,(H,19,22)
InChIKeyPJLUVXYFPKRJFF-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.98
Rot. Bonds4

About 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione

2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 3722645) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID3722645
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13N3O6/c22-16-14(27-15-9-10(21(25)26)5-6-13(15)19-16)7-8-20-17(23)11-3-1-2-4-12(11)18(20)24/h1-6,9,14H,7-8H2,(H,19,22)
InChIKeyPJLUVXYFPKRJFF-UHFFFAOYSA-N
XLogP1.98
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.98
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-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione (CID 3722645) is 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione is O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is PJLUVXYFPKRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c22-16-14(27-15-9-10(21(25)26)5-6-13(15)19-16)7-8-20-17(23)11-3-1-2-4-12(11)18(20)24/h1-6,9,14H,7-8H2,(H,19,22).
What are the key properties of 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione?
2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 367.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3722645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).