methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate

C15H17NO2 — CID 92670407

IUPACmethyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(C)ccc1C
InChIInChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)10-13-6-4-5-7-14(13)15(17)18-3/h4-9H,10H2,1-3H3
InChIKeyGIVAHXAQLDLJPY-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate

methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate (PubChem CID 92670407) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
PubChem CID92670407
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1c(C)ccc1C
InChIInChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)10-13-6-4-5-7-14(13)15(17)18-3/h4-9H,10H2,1-3H3
InChIKeyGIVAHXAQLDLJPY-UHFFFAOYSA-N
XLogP2.94
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
methyl 2-[(2-methoxybenzimidazol-1-yl)methyl]benzoate
CID 10851452
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
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methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
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CID 131668060
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate (CID 92670407) is methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate is COC(=O)c1ccccc1Cn1c(C)ccc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate?
The InChIKey is GIVAHXAQLDLJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11-8-9-12(2)16(11)10-13-6-4-5-7-14(13)15(17)18-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate?
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate has a molecular weight of 243.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate is sourced from PubChem (CID 92670407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).