dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate

C12H17NO4 — CID 73230170

IUPACdimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate
SMILESC=CC1=CCN(C(CC(=O)OC)C(=O)OC)C1
InChIInChI=1S/C12H17NO4/c1-4-9-5-6-13(8-9)10(12(15)17-3)7-11(14)16-2/h4-5,10H,1,6-8H2,2-3H3
InChIKeyCQVMBIRPHYAQEB-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.52
Rot. Bonds5

About dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate

dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate (PubChem CID 73230170) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate
PubChem CID73230170
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate
SMILESC=CC1=CCN(C(CC(=O)OC)C(=O)OC)C1
InChIInChI=1S/C12H17NO4/c1-4-9-5-6-13(8-9)10(12(15)17-3)7-11(14)16-2/h4-5,10H,1,6-8H2,2-3H3
InChIKeyCQVMBIRPHYAQEB-UHFFFAOYSA-N
XLogP0.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate?
The IUPAC name of dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate (CID 73230170) is dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate?
The canonical SMILES for dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate is C=CC1=CCN(C(CC(=O)OC)C(=O)OC)C1.
What is the InChIKey of dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate?
The InChIKey is CQVMBIRPHYAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-9-5-6-13(8-9)10(12(15)17-3)7-11(14)16-2/h4-5,10H,1,6-8H2,2-3H3.
What are the key properties of dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate?
dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate has a molecular weight of 239.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate is sourced from PubChem (CID 73230170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).