dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate

C13H17NO4 — CID 102154787

IUPACdimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate
SMILESC=Cn1c(C)c(C(=O)OC)c(C(=O)OC)c1CC
InChIInChI=1S/C13H17NO4/c1-6-9-11(13(16)18-5)10(12(15)17-4)8(3)14(9)7-2/h7H,2,6H2,1,3-5H3
InChIKeyKCVNPAAWWDPSIR-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.03
Rot. Bonds4

About dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate

dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate (PubChem CID 102154787) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate
PubChem CID102154787
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namedimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate
SMILESC=Cn1c(C)c(C(=O)OC)c(C(=O)OC)c1CC
InChIInChI=1S/C13H17NO4/c1-6-9-11(13(16)18-5)10(12(15)17-4)8(3)14(9)7-2/h7H,2,6H2,1,3-5H3
InChIKeyKCVNPAAWWDPSIR-UHFFFAOYSA-N
XLogP2.03
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate (CID 102154787) is dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate is C=Cn1c(C)c(C(=O)OC)c(C(=O)OC)c1CC.
What is the InChIKey of dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate?
The InChIKey is KCVNPAAWWDPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-6-9-11(13(16)18-5)10(12(15)17-4)8(3)14(9)7-2/h7H,2,6H2,1,3-5H3.
What are the key properties of dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate?
dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethenyl-2-ethyl-5-methylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 102154787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).