methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate

C13H9ClFN3O2 — CID 168545638

IUPACmethyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(F)cccc1Cl
InChIInChI=1S/C13H9ClFN3O2/c1-20-13(19)12-10(17)7(5-16)6-18(12)11-8(14)3-2-4-9(11)15/h2-4,6H,17H2,1H3
InChIKeyNESNSDVTDKQDHP-UHFFFAOYSA-N
MW293.69 g/mol
LogP2.51
Rot. Bonds2

About methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168545638) has the molecular formula C13H9ClFN3O2 and a molecular weight of 293.69 g/mol. Its IUPAC name is methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168545638
Molecular FormulaC13H9ClFN3O2
Molecular Weight293.69 g/mol
Exact Mass293.04
IUPAC Namemethyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(F)cccc1Cl
InChIInChI=1S/C13H9ClFN3O2/c1-20-13(19)12-10(17)7(5-16)6-18(12)11-8(14)3-2-4-9(11)15/h2-4,6H,17H2,1H3
InChIKeyNESNSDVTDKQDHP-UHFFFAOYSA-N
XLogP2.51
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
CID 168548436
methyl 3-amino-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168547089
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314
methyl 3-amino-1-[3-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547936
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
CID 168545725
methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546532
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate (CID 168545638) is methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(F)cccc1Cl.
What is the InChIKey of methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is NESNSDVTDKQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2/c1-20-13(19)12-10(17)7(5-16)6-18(12)11-8(14)3-2-4-9(11)15/h2-4,6H,17H2,1H3.
What are the key properties of methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 293.69 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168545638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).