methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate

C12H13NO2 — CID 101356159

IUPACmethyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CCCN2)cc1
InChIInChI=1S/C12H13NO2/c1-15-12(14)10-6-4-9(5-7-10)11-3-2-8-13-11/h3-7,13H,2,8H2,1H3
InChIKeyVOMWKDIOBGDGTC-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.81
Rot. Bonds2

About methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate

methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate (PubChem CID 101356159) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate
PubChem CID101356159
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2=CCCN2)cc1
InChIInChI=1S/C12H13NO2/c1-15-12(14)10-6-4-9(5-7-10)11-3-2-8-13-11/h3-7,13H,2,8H2,1H3
InChIKeyVOMWKDIOBGDGTC-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate (CID 101356159) is methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate is COC(=O)c1ccc(C2=CCCN2)cc1.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate?
The InChIKey is VOMWKDIOBGDGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-15-12(14)10-6-4-9(5-7-10)11-3-2-8-13-11/h3-7,13H,2,8H2,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate?
methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate has a molecular weight of 203.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate is sourced from PubChem (CID 101356159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).