methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C15H16BrN3O5 — CID 168562940

IUPACmethyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Br)cccc2C(N)=O)C(=O)N(CCO)C1
InChIInChI=1S/C15H16BrN3O5/c1-24-15(23)9-7-19(5-6-20)14(22)12(9)18-11-8(13(17)21)3-2-4-10(11)16/h2-4,18,20H,5-7H2,1H3,(H2,17,21)
InChIKeyZEFPNRVAHUDRPH-UHFFFAOYSA-N
MW398.21 g/mol
LogP0.22
Rot. Bonds6

About methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562940) has the molecular formula C15H16BrN3O5 and a molecular weight of 398.21 g/mol. Its IUPAC name is methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562940
Molecular FormulaC15H16BrN3O5
Molecular Weight398.21 g/mol
Exact Mass397.03
IUPAC Namemethyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Br)cccc2C(N)=O)C(=O)N(CCO)C1
InChIInChI=1S/C15H16BrN3O5/c1-24-15(23)9-7-19(5-6-20)14(22)12(9)18-11-8(13(17)21)3-2-4-10(11)16/h2-4,18,20H,5-7H2,1H3,(H2,17,21)
InChIKeyZEFPNRVAHUDRPH-UHFFFAOYSA-N
XLogP0.22
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168565710
methyl 4-[(5-bromo-3-oxo-1H-2-benzofuran-4-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563280
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(2,6-dibromo-4-propan-2-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564879
methyl 4-(3,5-dibromo-4-hydroxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561510
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-(3-bromo-2,4,6-trimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561536
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562278
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-(2-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563406

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562940) is methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Br)cccc2C(N)=O)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is ZEFPNRVAHUDRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O5/c1-24-15(23)9-7-19(5-6-20)14(22)12(9)18-11-8(13(17)21)3-2-4-10(11)16/h2-4,18,20H,5-7H2,1H3,(H2,17,21).
What are the key properties of methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 398.21 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).