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

C14H12BrClN2O5 — CID 168559957

IUPACmethyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H12BrClN2O5/c1-23-14(22)8-4-7(16)5-9(15)12(8)17-10-6-11(20)18(2-3-19)13(10)21/h4-6,17,19H,2-3H2,1H3
InChIKeyYNTBWYBTGXTLTR-UHFFFAOYSA-N
MW403.62 g/mol
LogP1.55
Rot. Bonds5

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

methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (PubChem CID 168559957) has the molecular formula C14H12BrClN2O5 and a molecular weight of 403.62 g/mol. Its IUPAC name is methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
PubChem CID168559957
Molecular FormulaC14H12BrClN2O5
Molecular Weight403.62 g/mol
Exact Mass401.96
IUPAC Namemethyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(Br)c1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C14H12BrClN2O5/c1-23-14(22)8-4-7(16)5-9(15)12(8)17-10-6-11(20)18(2-3-19)13(10)21/h4-6,17,19H,2-3H2,1H3
InChIKeyYNTBWYBTGXTLTR-UHFFFAOYSA-N
XLogP1.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2,6-dibromo-4-chloro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556225
3-(2,6-dibromo-3-chloro-4-methylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557091
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
3,5-dichloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168557071
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
3-(6-bromo-2-chloro-3,4-difluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556241
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
methyl 3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-phenylmethoxybenzoate
CID 168559553
methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
CID 168556196
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
3-bromo-6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168558075

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The IUPAC name of methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate (CID 168559957) is methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate.
What is the SMILES notation for methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The canonical SMILES for methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is COC(=O)c1cc(Cl)cc(Br)c1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
The InChIKey is YNTBWYBTGXTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O5/c1-23-14(22)8-4-7(16)5-9(15)12(8)17-10-6-11(20)18(2-3-19)13(10)21/h4-6,17,19H,2-3H2,1H3.
What are the key properties of methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate?
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate has a molecular weight of 403.62 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate is sourced from PubChem (CID 168559957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).