methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate

C11H12BrNO2 — CID 138658682

IUPACmethyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate
SMILESC=C/C(Br)=C\c1c(C(=O)OC)c[nH]c1C
InChIInChI=1S/C11H12BrNO2/c1-4-8(12)5-9-7(2)13-6-10(9)11(14)15-3/h4-6,13H,1H2,2-3H3/b8-5+
InChIKeyOXTUMQBNYIUABM-VMPITWQZSA-N
MW270.13 g/mol
LogP3.03
Rot. Bonds3

About methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate

methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 138658682) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID138658682
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate
SMILESC=C/C(Br)=C\c1c(C(=O)OC)c[nH]c1C
InChIInChI=1S/C11H12BrNO2/c1-4-8(12)5-9-7(2)13-6-10(9)11(14)15-3/h4-6,13H,1H2,2-3H3/b8-5+
InChIKeyOXTUMQBNYIUABM-VMPITWQZSA-N
XLogP3.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate (CID 138658682) is methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate is C=C/C(Br)=C\c1c(C(=O)OC)c[nH]c1C.
What is the InChIKey of methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is OXTUMQBNYIUABM-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-4-8(12)5-9-7(2)13-6-10(9)11(14)15-3/h4-6,13H,1H2,2-3H3/b8-5+.
What are the key properties of methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate?
methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E)-2-bromobuta-1,3-dienyl]-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 138658682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).