4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione

C15H13N3O5 — CID 168559358

IUPAC4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc(NC3=CC(=O)N(CCO)C3=O)c2C1=O
InChIInChI=1S/C15H13N3O5/c1-17-13(21)8-3-2-4-9(12(8)15(17)23)16-10-7-11(20)18(5-6-19)14(10)22/h2-4,7,16,19H,5-6H2,1H3
InChIKeyVDRFZTXGIKQLRD-UHFFFAOYSA-N
MW315.29 g/mol
LogP-0.43
Rot. Bonds4

About 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione (PubChem CID 168559358) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
PubChem CID168559358
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc(NC3=CC(=O)N(CCO)C3=O)c2C1=O
InChIInChI=1S/C15H13N3O5/c1-17-13(21)8-3-2-4-9(12(8)15(17)23)16-10-7-11(20)18(5-6-19)14(10)22/h2-4,7,16,19H,5-6H2,1H3
InChIKeyVDRFZTXGIKQLRD-UHFFFAOYSA-N
XLogP-0.43
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-0.43
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

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
CID 168558302
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558491
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
CID 168560250
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
CID 168556105
1-(2-hydroxyethyl)-3-[(9-oxo-5-phenyl-10H-acridin-4-yl)amino]pyrrole-2,5-dione
CID 168556936
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
3-[(2-ethyl-3-methyl-1-benzofuran-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559320
1-(2-hydroxyethyl)-3-(2-propylsulfanylanilino)pyrrole-2,5-dione
CID 168560233

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione?
The IUPAC name of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione (CID 168559358) is 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione is CN1C(=O)c2cccc(NC3=CC(=O)N(CCO)C3=O)c2C1=O.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione?
The InChIKey is VDRFZTXGIKQLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-17-13(21)8-3-2-4-9(12(8)15(17)23)16-10-7-11(20)18(5-6-19)14(10)22/h2-4,7,16,19H,5-6H2,1H3.
What are the key properties of 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione?
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione has a molecular weight of 315.29 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 168559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).