methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate

C14H13N3O3 — CID 168550393

IUPACmethyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(O)cc1C
InChIInChI=1S/C14H13N3O3/c1-8-5-10(18)3-4-11(8)17-7-9(6-15)12(16)13(17)14(19)20-2/h3-5,7,18H,16H2,1-2H3
InChIKeyKIXCUVGGKZCABR-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.73
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate (PubChem CID 168550393) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
PubChem CID168550393
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(O)cc1C
InChIInChI=1S/C14H13N3O3/c1-8-5-10(18)3-4-11(8)17-7-9(6-15)12(16)13(17)14(19)20-2/h3-5,7,18H,16H2,1-2H3
InChIKeyKIXCUVGGKZCABR-UHFFFAOYSA-N
XLogP1.73
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
CID 168548933
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 1-(2-acetamido-4,5-dimethylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168546533
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate (CID 168550393) is methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(O)cc1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate?
The InChIKey is KIXCUVGGKZCABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-5-10(18)3-4-11(8)17-7-9(6-15)12(16)13(17)14(19)20-2/h3-5,7,18H,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168550393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).