6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C22H15N3O6 — CID 25242415

IUPAC6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc([N+](=O)[O-])c3)cc2N1
InChIInChI=1S/C22H15N3O6/c26-20-12-31-19-9-8-13(10-18(19)23-20)22(28)17-7-2-1-6-16(17)21(27)24(22)14-4-3-5-15(11-14)25(29)30/h1-11,28H,12H2,(H,23,26)
InChIKeyIHHUCXRAMDFEAC-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.78
Rot. Bonds3

About 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242415) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242415
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc([N+](=O)[O-])c3)cc2N1
InChIInChI=1S/C22H15N3O6/c26-20-12-31-19-9-8-13(10-18(19)23-20)22(28)17-7-2-1-6-16(17)21(27)24(22)14-4-3-5-15(11-14)25(29)30/h1-11,28H,12H2,(H,23,26)
InChIKeyIHHUCXRAMDFEAC-UHFFFAOYSA-N
XLogP2.78
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242415) is 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc([N+](=O)[O-])c3)cc2N1.
What is the InChIKey of 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IHHUCXRAMDFEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c26-20-12-31-19-9-8-13(10-18(19)23-20)22(28)17-7-2-1-6-16(17)21(27)24(22)14-4-3-5-15(11-14)25(29)30/h1-11,28H,12H2,(H,23,26).
What are the key properties of 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 417.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).