3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C14H12FN3O4 — CID 168557409

IUPAC3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1noc2cc(F)c(NC3=CC(=O)N(CCO)C3=O)cc12
InChIInChI=1S/C14H12FN3O4/c1-7-8-4-10(9(15)5-12(8)22-17-7)16-11-6-13(20)18(2-3-19)14(11)21/h4-6,16,19H,2-3H2,1H3
InChIKeySIYSSDFTCHUAHH-UHFFFAOYSA-N
MW305.27 g/mol
LogP0.93
Rot. Bonds4

About 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557409) has the molecular formula C14H12FN3O4 and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557409
Molecular FormulaC14H12FN3O4
Molecular Weight305.27 g/mol
Exact Mass305.08
IUPAC Name3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCc1noc2cc(F)c(NC3=CC(=O)N(CCO)C3=O)cc12
InChIInChI=1S/C14H12FN3O4/c1-7-8-4-10(9(15)5-12(8)22-17-7)16-11-6-13(20)18(2-3-19)14(11)21/h4-6,16,19H,2-3H2,1H3
InChIKeySIYSSDFTCHUAHH-UHFFFAOYSA-N
XLogP0.93
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(2,2,6-trifluoro-1,3-benzodioxol-5-yl)amino]pyrrole-2,5-dione
CID 168557787
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559842
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659
3-[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558387
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-[5-bromo-4-(difluoromethoxy)-2-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556922
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557409) is 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is Cc1noc2cc(F)c(NC3=CC(=O)N(CCO)C3=O)cc12.
What is the InChIKey of 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is SIYSSDFTCHUAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O4/c1-7-8-4-10(9(15)5-12(8)22-17-7)16-11-6-13(20)18(2-3-19)14(11)21/h4-6,16,19H,2-3H2,1H3.
What are the key properties of 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 305.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).