methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate

C12H18BrNO2 — CID 91672784

IUPACmethyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate
SMILESCCn1c(C)c(C(=O)OC)c(Br)c1C(C)C
InChIInChI=1S/C12H18BrNO2/c1-6-14-8(4)9(12(15)16-5)10(13)11(14)7(2)3/h7H,6H2,1-5H3
InChIKeyLPBDLAGHOGRDMU-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.49
Rot. Bonds3

About methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate

methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate (PubChem CID 91672784) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate
PubChem CID91672784
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Namemethyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate
SMILESCCn1c(C)c(C(=O)OC)c(Br)c1C(C)C
InChIInChI=1S/C12H18BrNO2/c1-6-14-8(4)9(12(15)16-5)10(13)11(14)7(2)3/h7H,6H2,1-5H3
InChIKeyLPBDLAGHOGRDMU-UHFFFAOYSA-N
XLogP3.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate (CID 91672784) is methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate is CCn1c(C)c(C(=O)OC)c(Br)c1C(C)C.
What is the InChIKey of methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is LPBDLAGHOGRDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-6-14-8(4)9(12(15)16-5)10(13)11(14)7(2)3/h7H,6H2,1-5H3.
What are the key properties of methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate?
methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 288.19 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-ethyl-2-methyl-5-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 91672784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).