methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate

C13H8Cl2IN3O2 — CID 168545725

IUPACmethyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(Cl)cc1I
InChIInChI=1S/C13H8Cl2IN3O2/c1-21-13(20)12-10(18)6(4-17)5-19(12)11-8(15)2-7(14)3-9(11)16/h2-3,5H,18H2,1H3
InChIKeyXJOJYKZQKJWLEH-UHFFFAOYSA-N
MW436.04 g/mol
LogP3.63
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate (PubChem CID 168545725) has the molecular formula C13H8Cl2IN3O2 and a molecular weight of 436.04 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
PubChem CID168545725
Molecular FormulaC13H8Cl2IN3O2
Molecular Weight436.04 g/mol
Exact Mass434.90
IUPAC Namemethyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(Cl)cc1I
InChIInChI=1S/C13H8Cl2IN3O2/c1-21-13(20)12-10(18)6(4-17)5-19(12)11-8(15)2-7(14)3-9(11)16/h2-3,5H,18H2,1H3
InChIKeyXJOJYKZQKJWLEH-UHFFFAOYSA-N
XLogP3.63
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-1-(2-chloro-4-cyano-6-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546792
methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
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-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168546977
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-[4-[2-(tert-butylamino)acetyl]-2,6-dichlorophenyl]-4-cyanopyrrole-2-carboxylate
CID 168549752
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate (CID 168545725) is methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(Cl)cc1I.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate?
The InChIKey is XJOJYKZQKJWLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2IN3O2/c1-21-13(20)12-10(18)6(4-17)5-19(12)11-8(15)2-7(14)3-9(11)16/h2-3,5H,18H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate has a molecular weight of 436.04 g/mol, XLogP of 3.63, 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-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168545725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).