methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

C14H11Br2ClN2O5 — CID 168556225

IUPACmethyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCOC(=O)c1c(Br)cc(Cl)c(NC2=CC(=O)N(CCO)C2=O)c1Br
InChIInChI=1S/C14H11Br2ClN2O5/c1-24-14(23)10-6(15)4-7(17)12(11(10)16)18-8-5-9(21)19(2-3-20)13(8)22/h4-5,18,20H,2-3H2,1H3
InChIKeyAFKQAYXIDJOIEM-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.31
Rot. Bonds5

About methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate

methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 168556225) has the molecular formula C14H11Br2ClN2O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID168556225
Molecular FormulaC14H11Br2ClN2O5
Molecular Weight482.51 g/mol
Exact Mass479.87
IUPAC Namemethyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCOC(=O)c1c(Br)cc(Cl)c(NC2=CC(=O)N(CCO)C2=O)c1Br
InChIInChI=1S/C14H11Br2ClN2O5/c1-24-14(23)10-6(15)4-7(17)12(11(10)16)18-8-5-9(21)19(2-3-20)13(8)22/h4-5,18,20H,2-3H2,1H3
InChIKeyAFKQAYXIDJOIEM-UHFFFAOYSA-N
XLogP2.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168558075
3-(2,6-dibromo-4-ethylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556527
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
CID 168559553
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 168556225) is methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is COC(=O)c1c(Br)cc(Cl)c(NC2=CC(=O)N(CCO)C2=O)c1Br.
What is the InChIKey of methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is AFKQAYXIDJOIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClN2O5/c1-24-14(23)10-6(15)4-7(17)12(11(10)16)18-8-5-9(21)19(2-3-20)13(8)22/h4-5,18,20H,2-3H2,1H3.
What are the key properties of methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 482.51 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 168556225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).