methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate

C13H7Cl4N3O2 — CID 168546358

IUPACmethyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl4N3O2/c1-22-13(21)12-11(19)5(3-18)4-20(12)7-2-6(14)8(15)10(17)9(7)16/h2,4H,19H2,1H3
InChIKeyAZGJFJLMYDLPBZ-UHFFFAOYSA-N
MW379.03 g/mol
LogP4.33
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate (PubChem CID 168546358) has the molecular formula C13H7Cl4N3O2 and a molecular weight of 379.03 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
PubChem CID168546358
Molecular FormulaC13H7Cl4N3O2
Molecular Weight379.03 g/mol
Exact Mass376.93
IUPAC Namemethyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl4N3O2/c1-22-13(21)12-11(19)5(3-18)4-20(12)7-2-6(14)8(15)10(17)9(7)16/h2,4H,19H2,1H3
InChIKeyAZGJFJLMYDLPBZ-UHFFFAOYSA-N
XLogP4.33
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.03
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
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 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550282
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate (CID 168546358) is methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate?
The InChIKey is AZGJFJLMYDLPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4N3O2/c1-22-13(21)12-11(19)5(3-18)4-20(12)7-2-6(14)8(15)10(17)9(7)16/h2,4H,19H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate has a molecular weight of 379.03 g/mol, XLogP of 4.33, 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-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).