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

C17H17Br2N3O2 — CID 168545894

IUPACmethyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate
SMILESCCCCc1cc(Br)c(-n2cc(C#N)c(N)c2C(=O)OC)c(Br)c1
InChIInChI=1S/C17H17Br2N3O2/c1-3-4-5-10-6-12(18)15(13(19)7-10)22-9-11(8-20)14(21)16(22)17(23)24-2/h6-7,9H,3-5,21H2,1-2H3
InChIKeyZOYZEPYAMWFTNH-UHFFFAOYSA-N
MW455.15 g/mol
LogP4.59
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate (PubChem CID 168545894) has the molecular formula C17H17Br2N3O2 and a molecular weight of 455.15 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate
PubChem CID168545894
Molecular FormulaC17H17Br2N3O2
Molecular Weight455.15 g/mol
Exact Mass452.97
IUPAC Namemethyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate
SMILESCCCCc1cc(Br)c(-n2cc(C#N)c(N)c2C(=O)OC)c(Br)c1
InChIInChI=1S/C17H17Br2N3O2/c1-3-4-5-10-6-12(18)15(13(19)7-10)22-9-11(8-20)14(21)16(22)17(23)24-2/h6-7,9H,3-5,21H2,1-2H3
InChIKeyZOYZEPYAMWFTNH-UHFFFAOYSA-N
XLogP4.59
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.15
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
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-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(2,4-dibromo-3,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546365
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168548153
methyl 3-amino-4-cyano-1-[2,4-dibromo-6-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168511776
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168546977

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate (CID 168545894) is methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate is CCCCc1cc(Br)c(-n2cc(C#N)c(N)c2C(=O)OC)c(Br)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate?
The InChIKey is ZOYZEPYAMWFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2N3O2/c1-3-4-5-10-6-12(18)15(13(19)7-10)22-9-11(8-20)14(21)16(22)17(23)24-2/h6-7,9H,3-5,21H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate has a molecular weight of 455.15 g/mol, XLogP of 4.59, 5 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-(2,6-dibromo-4-butylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168545894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).