methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate

C15H15N3O2 — CID 168546086

IUPACmethyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C)c1C
InChIInChI=1S/C15H15N3O2/c1-9-5-4-6-12(10(9)2)18-8-11(7-16)13(17)14(18)15(19)20-3/h4-6,8H,17H2,1-3H3
InChIKeyOEKWRJXFVTUUHQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.33
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate (PubChem CID 168546086) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
PubChem CID168546086
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Namemethyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C)c1C
InChIInChI=1S/C15H15N3O2/c1-9-5-4-6-12(10(9)2)18-8-11(7-16)13(17)14(18)15(19)20-3/h4-6,8H,17H2,1-3H3
InChIKeyOEKWRJXFVTUUHQ-UHFFFAOYSA-N
XLogP2.33
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546710
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate (CID 168546086) is methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(C)c1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate?
The InChIKey is OEKWRJXFVTUUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-5-4-6-12(10(9)2)18-8-11(7-16)13(17)14(18)15(19)20-3/h4-6,8H,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).