3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde

C13H10Br2N2O4 — CID 168557094

IUPAC3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
SMILESO=Cc1cc(Br)cc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H10Br2N2O4/c14-8-3-7(6-19)12(9(15)4-8)16-10-5-11(20)17(1-2-18)13(10)21/h3-6,16,18H,1-2H2
InChIKeyAERZXMKLJOUICN-UHFFFAOYSA-N
MW418.04 g/mol
LogP1.68
Rot. Bonds5

About 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde

3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde (PubChem CID 168557094) has the molecular formula C13H10Br2N2O4 and a molecular weight of 418.04 g/mol. Its IUPAC name is 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
PubChem CID168557094
Molecular FormulaC13H10Br2N2O4
Molecular Weight418.04 g/mol
Exact Mass415.90
IUPAC Name3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde
SMILESO=Cc1cc(Br)cc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H10Br2N2O4/c14-8-3-7(6-19)12(9(15)4-8)16-10-5-11(20)17(1-2-18)13(10)21/h3-6,16,18H,1-2H2
InChIKeyAERZXMKLJOUICN-UHFFFAOYSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
3-(4-bromo-2-ethyl-6-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560248
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(5-bromo-2-fluoro-3-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557719
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
3-(3-bromo-2,5-dichloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558343
3-(4-fluoro-2,6-dimethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559595
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde?
The IUPAC name of 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde (CID 168557094) is 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde.
What is the SMILES notation for 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde?
The canonical SMILES for 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde is O=Cc1cc(Br)cc(Br)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde?
The InChIKey is AERZXMKLJOUICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O4/c14-8-3-7(6-19)12(9(15)4-8)16-10-5-11(20)17(1-2-18)13(10)21/h3-6,16,18H,1-2H2.
What are the key properties of 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde?
3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde has a molecular weight of 418.04 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzaldehyde is sourced from PubChem (CID 168557094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).