methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate

C13H12Br2N2O4 — CID 10651857

IUPACmethyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(Cc2[nH]c(C(=O)OC)cc2Br)[nH]1
InChIInChI=1S/C13H12Br2N2O4/c1-20-12(18)10-3-6(14)8(16-10)5-9-7(15)4-11(17-9)13(19)21-2/h3-4,16-17H,5H2,1-2H3
InChIKeyIHYOSMSEBYEDGE-UHFFFAOYSA-N
MW420.06 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate

methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 10651857) has the molecular formula C13H12Br2N2O4 and a molecular weight of 420.06 g/mol. Its IUPAC name is methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID10651857
Molecular FormulaC13H12Br2N2O4
Molecular Weight420.06 g/mol
Exact Mass417.92
IUPAC Namemethyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(Cc2[nH]c(C(=O)OC)cc2Br)[nH]1
InChIInChI=1S/C13H12Br2N2O4/c1-20-12(18)10-3-6(14)8(16-10)5-9-7(15)4-11(17-9)13(19)21-2/h3-4,16-17H,5H2,1-2H3
InChIKeyIHYOSMSEBYEDGE-UHFFFAOYSA-N
XLogP3.03
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.06
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-bromo-5-nitro-1H-pyrrole-2-carboxylate
CID 67263141
methyl 7-bromo-4-methoxy-1H-indole-2-carboxylate
CID 7141912
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864
methyl 5-bromo-6-methoxy-1H-indole-2-carboxylate
CID 16726758
methyl 4-bromo-6,7-dimethoxy-1H-indole-2-carboxylate
CID 7144594
methyl 4-bromo-6-(methoxymethoxy)-1H-indole-2-carboxylate
CID 135358052
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
methyl 4-fluoro-5-methyl-1H-pyrrole-2-carboxylate
CID 176600119
methyl 6-bromo-5-chloro-4-fluoro-1H-indole-2-carboxylate
CID 155973516
methyl 4-ethoxy-5-methyl-1H-pyrrole-2-carboxylate
CID 10797537
methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
CID 3825232
methyl 4-bromo-5-iodo-1H-indole-2-carboxylate
CID 147093940

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate (CID 10651857) is methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(Br)c(Cc2[nH]c(C(=O)OC)cc2Br)[nH]1.
What is the InChIKey of methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IHYOSMSEBYEDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O4/c1-20-12(18)10-3-6(14)8(16-10)5-9-7(15)4-11(17-9)13(19)21-2/h3-4,16-17H,5H2,1-2H3.
What are the key properties of methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate?
methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 420.06 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(3-bromo-5-methoxycarbonyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).