3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C15H17BrN2O3 — CID 168560248

IUPAC3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1cc(Br)cc(C)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C15H17BrN2O3/c1-3-10-7-11(16)6-9(2)14(10)17-12-8-13(20)18(4-5-19)15(12)21/h6-8,17,19H,3-5H2,1-2H3
InChIKeyOEZQYDNROAHLHJ-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.98
Rot. Bonds5

About 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168560248) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168560248
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCCc1cc(Br)cc(C)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C15H17BrN2O3/c1-3-10-7-11(16)6-9(2)14(10)17-12-8-13(20)18(4-5-19)15(12)21/h6-8,17,19H,3-5H2,1-2H3
InChIKeyOEZQYDNROAHLHJ-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
CID 168557094
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
CID 168559899
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
3-(4-ethyl-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556799

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168560248) is 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is CCc1cc(Br)cc(C)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is OEZQYDNROAHLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-3-10-7-11(16)6-9(2)14(10)17-12-8-13(20)18(4-5-19)15(12)21/h6-8,17,19H,3-5H2,1-2H3.
What are the key properties of 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 353.22 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168560248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).