methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate

C15H15IN2O5 — CID 168556196

IUPACmethyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C15H15IN2O5/c1-8-5-11(9(6-10(8)16)15(22)23-2)17-12-7-13(20)18(3-4-19)14(12)21/h5-7,17,19H,3-4H2,1-2H3
InChIKeyYJSVDNXXPRLBLL-UHFFFAOYSA-N
MW430.20 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate

methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate (PubChem CID 168556196) has the molecular formula C15H15IN2O5 and a molecular weight of 430.20 g/mol. Its IUPAC name is methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
PubChem CID168556196
Molecular FormulaC15H15IN2O5
Molecular Weight430.20 g/mol
Exact Mass430.00
IUPAC Namemethyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C15H15IN2O5/c1-8-5-11(9(6-10(8)16)15(22)23-2)17-12-7-13(20)18(3-4-19)14(12)21/h5-7,17,19H,3-4H2,1-2H3
InChIKeyYJSVDNXXPRLBLL-UHFFFAOYSA-N
XLogP1.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate with MolForge

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Related Compounds

1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4,5-dimethoxybenzamide
CID 168558384
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
CID 168557681
1-(2-hydroxyethyl)-3-(2-methyl-5-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168557285
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate?
The IUPAC name of methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate (CID 168556196) is methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate.
What is the SMILES notation for methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate?
The canonical SMILES for methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate is COC(=O)c1cc(I)c(C)cc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate?
The InChIKey is YJSVDNXXPRLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O5/c1-8-5-11(9(6-10(8)16)15(22)23-2)17-12-7-13(20)18(3-4-19)14(12)21/h5-7,17,19H,3-4H2,1-2H3.
What are the key properties of methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate?
methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate has a molecular weight of 430.20 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-iodo-4-methylbenzoate is sourced from PubChem (CID 168556196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).