methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate

C14H12ClN3O2 — CID 69077407

IUPACmethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C#N)c(N)n1-c1ccccc1Cl
InChIInChI=1S/C14H12ClN3O2/c1-8-9(7-16)13(17)18(12(8)14(19)20-2)11-6-4-3-5-10(11)15/h3-6H,17H2,1-2H3
InChIKeyTWMRKSHDALWVLU-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.68
Rot. Bonds2

About methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate

methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate (PubChem CID 69077407) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate
PubChem CID69077407
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Namemethyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C#N)c(N)n1-c1ccccc1Cl
InChIInChI=1S/C14H12ClN3O2/c1-8-9(7-16)13(17)18(12(8)14(19)20-2)11-6-4-3-5-10(11)15/h3-6H,17H2,1-2H3
InChIKeyTWMRKSHDALWVLU-UHFFFAOYSA-N
XLogP2.68
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate (CID 69077407) is methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C#N)c(N)n1-c1ccccc1Cl.
What is the InChIKey of methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate?
The InChIKey is TWMRKSHDALWVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-8-9(7-16)13(17)18(12(8)14(19)20-2)11-6-4-3-5-10(11)15/h3-6H,17H2,1-2H3.
What are the key properties of methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate?
methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate has a molecular weight of 289.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(2-chlorophenyl)-4-cyano-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69077407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).