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

C22H11N3O6 — CID 1364790

IUPAC4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C22H11N3O6/c26-20-15-8-4-10-17(25(29)30)18(15)21(27)24(20)13-6-3-5-12(11-13)19-23-16-9-2-1-7-14(16)22(28)31-19/h1-11H
InChIKeyUXRMSYYOUXRBFM-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.56
Rot. Bonds3

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

4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 1364790) has the molecular formula C22H11N3O6 and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione
PubChem CID1364790
Molecular FormulaC22H11N3O6
Molecular Weight413.35 g/mol
Exact Mass413.06
IUPAC Name4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C22H11N3O6/c26-20-15-8-4-10-17(25(29)30)18(15)21(27)24(20)13-6-3-5-12(11-13)19-23-16-9-2-1-7-14(16)22(28)31-19/h1-11H
InChIKeyUXRMSYYOUXRBFM-UHFFFAOYSA-N
XLogP3.56
TPSA123.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1330993
2-dibenzofuran-3-yl-4-nitroisoindole-1,3-dione
CID 2317120
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
CID 4584182
2-(4-chloro-3-nitrophenyl)-3,1-benzoxazin-4-one
CID 745570
2-[4-[4-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]phenoxy]phenyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 3098426
2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 2305973
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
CID 21208663
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
2-[[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]methyl]-3,1-benzoxazin-4-one
CID 163715161

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione (CID 1364790) is 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cccc(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is UXRMSYYOUXRBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N3O6/c26-20-15-8-4-10-17(25(29)30)18(15)21(27)24(20)13-6-3-5-12(11-13)19-23-16-9-2-1-7-14(16)22(28)31-19/h1-11H.
What are the key properties of 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione?
4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 413.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1364790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).