1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione

C13H12N2O4 — CID 144524379

IUPAC1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione
SMILESCN1c2cc(CN3C(=O)C=CC3=O)ccc2OC1O
InChIInChI=1S/C13H12N2O4/c1-14-9-6-8(2-3-10(9)19-13(14)18)7-15-11(16)4-5-12(15)17/h2-6,13,18H,7H2,1H3
InChIKeyXNJJYJHBCMOGTC-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.22
Rot. Bonds2

About 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione

1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione (PubChem CID 144524379) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione
PubChem CID144524379
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione
SMILESCN1c2cc(CN3C(=O)C=CC3=O)ccc2OC1O
InChIInChI=1S/C13H12N2O4/c1-14-9-6-8(2-3-10(9)19-13(14)18)7-15-11(16)4-5-12(15)17/h2-6,13,18H,7H2,1H3
InChIKeyXNJJYJHBCMOGTC-UHFFFAOYSA-N
XLogP0.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,3,3-trimethyl-2-methylideneindol-6-yl)methyl]pyrrole-2,5-dione
CID 24739783
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
1-[(4-hydroxyphenyl)methyl]pyrrole-2,5-dione
CID 22989029
1-[(2-oxo-1,3-benzodioxol-5-yl)methyl]pyrrole-2,5-dione
CID 71249264
1-[(3-bromophenyl)methyl]pyrrole-2,5-dione
CID 60976377
4-benzyl-5-hydroxy-3-methyl-1,3,4-oxadiazolidin-2-one
CID 86643537
1-[(3-butyl-4-hydroxyphenyl)methyl]pyrrole-2,5-dione
CID 175274089
6-fluoro-2-hydroxy-1-methyl-2H-3,1-benzoxazin-4-one
CID 171429000
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
CID 102248981
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione (CID 144524379) is 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione is CN1c2cc(CN3C(=O)C=CC3=O)ccc2OC1O.
What is the InChIKey of 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione?
The InChIKey is XNJJYJHBCMOGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-14-9-6-8(2-3-10(9)19-13(14)18)7-15-11(16)4-5-12(15)17/h2-6,13,18H,7H2,1H3.
What are the key properties of 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione?
1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione has a molecular weight of 260.25 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-methyl-2H-1,3-benzoxazol-5-yl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 144524379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).