methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C16H15Cl2N3O4 — CID 168565145

IUPACmethyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc(CC#N)cc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C16H15Cl2N3O4/c1-25-16(24)10-8-21(4-5-22)15(23)13(10)20-14-11(17)6-9(2-3-19)7-12(14)18/h6-7,20,22H,2,4-5,8H2,1H3
InChIKeyOYZRDNWGUNGVGB-UHFFFAOYSA-N
MW384.22 g/mol
LogP1.73
Rot. Bonds6

About methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565145) has the molecular formula C16H15Cl2N3O4 and a molecular weight of 384.22 g/mol. Its IUPAC name is methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565145
Molecular FormulaC16H15Cl2N3O4
Molecular Weight384.22 g/mol
Exact Mass383.04
IUPAC Namemethyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2c(Cl)cc(CC#N)cc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C16H15Cl2N3O4/c1-25-16(24)10-8-21(4-5-22)15(23)13(10)20-14-11(17)6-9(2-3-19)7-12(14)18/h6-7,20,22H,2,4-5,8H2,1H3
InChIKeyOYZRDNWGUNGVGB-UHFFFAOYSA-N
XLogP1.73
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2,6-dichloro-4-iodoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562169
methyl 4-(2-bromo-6-chloro-4-cyanoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565359
methyl 4-(6-bromo-2,4-dichloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562278
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2,3,6-trichloro-4-(trifluoromethylsulfanyl)anilino]-2H-pyrrole-3-carboxylate
CID 168564129
methyl 4-(3-chloro-2,6-diethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562002
methyl 4-(2,5-dichloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560945
methyl 4-(2-chloro-4-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560884
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(2-cyano-6-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563184
methyl 4-[(6-chloro-4-fluoro-1H-benzimidazol-5-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564581
methyl 4-(3-bromo-5-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565556
methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565145) is methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2c(Cl)cc(CC#N)cc2Cl)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is OYZRDNWGUNGVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4/c1-25-16(24)10-8-21(4-5-22)15(23)13(10)20-14-11(17)6-9(2-3-19)7-12(14)18/h6-7,20,22H,2,4-5,8H2,1H3.
What are the key properties of methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 384.22 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,6-dichloro-4-(cyanomethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).