methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate

C13H13NO3 — CID 11564879

IUPACmethyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate
SMILESCOC(=O)C1=CCCN1C(=O)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-17-13(16)11-8-5-9-14(11)12(15)10-6-3-2-4-7-10/h2-4,6-8H,5,9H2,1H3
InChIKeyFWJFMHUTCLGDBJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.59
Rot. Bonds2

About methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate

methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate (PubChem CID 11564879) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate
PubChem CID11564879
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate
SMILESCOC(=O)C1=CCCN1C(=O)c1ccccc1
InChIInChI=1S/C13H13NO3/c1-17-13(16)11-8-5-9-14(11)12(15)10-6-3-2-4-7-10/h2-4,6-8H,5,9H2,1H3
InChIKeyFWJFMHUTCLGDBJ-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate (CID 11564879) is methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate is COC(=O)C1=CCCN1C(=O)c1ccccc1.
What is the InChIKey of methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate?
The InChIKey is FWJFMHUTCLGDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-13(16)11-8-5-9-14(11)12(15)10-6-3-2-4-7-10/h2-4,6-8H,5,9H2,1H3.
What are the key properties of methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate?
methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-2,3-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 11564879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).