2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

C22H14N3O4+ — CID 5056879

IUPAC2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCc1cc[nH+]c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1
InChIInChI=1S/C22H13N3O4/c1-12-8-9-23-18(10-12)25-20(26)14-7-6-13(11-16(14)21(25)27)19-24-17-5-3-2-4-15(17)22(28)29-19/h2-11H,1H3/p+1
InChIKeyUWKKXXCTTCHLBR-UHFFFAOYSA-O
MW384.37 g/mol
LogP2.78
Rot. Bonds2

About 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione

2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (PubChem CID 5056879) has the molecular formula C22H14N3O4+ and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
PubChem CID5056879
Molecular FormulaC22H14N3O4+
Molecular Weight384.37 g/mol
Exact Mass384.10
IUPAC Name2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
SMILESCc1cc[nH+]c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1
InChIInChI=1S/C22H13N3O4/c1-12-8-9-23-18(10-12)25-20(26)14-7-6-13(11-16(14)21(25)27)19-24-17-5-3-2-4-15(17)22(28)29-19/h2-11H,1H3/p+1
InChIKeyUWKKXXCTTCHLBR-UHFFFAOYSA-O
XLogP2.78
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione with MolForge

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Related Compounds

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-(2,5-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1036863
2-(2,4-dioxo-1H-pyrimidin-5-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1381907
2-(2,4-dimethoxyphenyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1366000
2-[1,3-dioxo-5-(4-oxo-3,1-benzoxazin-2-yl)isoindol-2-yl]ethyl propanoate
CID 3530325
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
5-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)-2-phenylisoindole-1,3-dione
CID 2265809
CID 68568728
CID 68568728
5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
CID 2222671
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977
5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-ethylisoindole-1,3-dione
CID 4243875
2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
CID 59140862

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione (CID 5056879) is 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is Cc1cc[nH+]c(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1.
What is the InChIKey of 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
The InChIKey is UWKKXXCTTCHLBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H13N3O4/c1-12-8-9-23-18(10-12)25-20(26)14-7-6-13(11-16(14)21(25)27)19-24-17-5-3-2-4-15(17)22(28)29-19/h2-11H,1H3/p+1.
What are the key properties of 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione?
2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione has a molecular weight of 384.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-2-yl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 5056879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).