methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate

C16H17NO2 — CID 100793310

IUPACmethyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(Cc2ccccc2)ccc1C(=O)OC
InChIInChI=1S/C16H17NO2/c1-3-11-17-14(9-10-15(17)16(18)19-2)12-13-7-5-4-6-8-13/h3-10H,1,11-12H2,2H3
InChIKeyMEECJFFIWBNVKT-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.05
Rot. Bonds5

About methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate

methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 100793310) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID100793310
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(Cc2ccccc2)ccc1C(=O)OC
InChIInChI=1S/C16H17NO2/c1-3-11-17-14(9-10-15(17)16(18)19-2)12-13-7-5-4-6-8-13/h3-10H,1,11-12H2,2H3
InChIKeyMEECJFFIWBNVKT-UHFFFAOYSA-N
XLogP3.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate (CID 100793310) is methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(Cc2ccccc2)ccc1C(=O)OC.
What is the InChIKey of methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is MEECJFFIWBNVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-11-17-14(9-10-15(17)16(18)19-2)12-13-7-5-4-6-8-13/h3-10H,1,11-12H2,2H3.
What are the key properties of methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate?
methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 100793310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).