3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

C16H19BrN2O3 — CID 168556575

IUPAC3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(Br)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C16H19BrN2O3/c1-16(2,3)10-4-5-11(17)12(8-10)18-13-9-14(21)19(6-7-20)15(13)22/h4-5,8-9,18,20H,6-7H2,1-3H3
InChIKeyZVZOVWIKPHIVBZ-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.40
Rot. Bonds4

About 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168556575) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168556575
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESCC(C)(C)c1ccc(Br)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C16H19BrN2O3/c1-16(2,3)10-4-5-11(17)12(8-10)18-13-9-14(21)19(6-7-20)15(13)22/h4-5,8-9,18,20H,6-7H2,1-3H3
InChIKeyZVZOVWIKPHIVBZ-UHFFFAOYSA-N
XLogP2.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.40
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

methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
3-(4-bromo-2-iodo-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559117
3-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557150
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
3-(5-bromo-3-fluoro-2,4-dimethoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556967
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168556575) is 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is CC(C)(C)c1ccc(Br)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is ZVZOVWIKPHIVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-16(2,3)10-4-5-11(17)12(8-10)18-13-9-14(21)19(6-7-20)15(13)22/h4-5,8-9,18,20H,6-7H2,1-3H3.
What are the key properties of 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 367.24 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168556575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).