methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate

C14H10Br2ClN3O3 — CID 168546977

IUPACmethyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(Br)c(OC)c1Br
InChIInChI=1S/C14H10Br2ClN3O3/c1-22-13-7(15)3-8(17)11(9(13)16)20-5-6(4-18)10(19)12(20)14(21)23-2/h3,5H,19H2,1-2H3
InChIKeyVYPNYGJADMLHJK-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 168546977) has the molecular formula C14H10Br2ClN3O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID168546977
Molecular FormulaC14H10Br2ClN3O3
Molecular Weight463.51 g/mol
Exact Mass460.88
IUPAC Namemethyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(Br)c(OC)c1Br
InChIInChI=1S/C14H10Br2ClN3O3/c1-22-13-7(15)3-8(17)11(9(13)16)20-5-6(4-18)10(19)12(20)14(21)23-2/h3,5H,19H2,1-2H3
InChIKeyVYPNYGJADMLHJK-UHFFFAOYSA-N
XLogP3.90
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2,4-dichloro-6-iodophenyl)pyrrole-2-carboxylate
CID 168545725
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-1-(2-chloro-4-cyano-6-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546792
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate (CID 168546977) is methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(Cl)cc(Br)c(OC)c1Br.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is VYPNYGJADMLHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClN3O3/c1-22-13-7(15)3-8(17)11(9(13)16)20-5-6(4-18)10(19)12(20)14(21)23-2/h3,5H,19H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).