methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate

C15H16FNO2 — CID 146283934

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(F)cc(C)c1-n1c(C)ccc1C
InChIInChI=1S/C15H16FNO2/c1-9-7-12(16)8-13(15(18)19-4)14(9)17-10(2)5-6-11(17)3/h5-8H,1-4H3
InChIKeyOMQCCZGAXLOCLO-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.33
Rot. Bonds2

About methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate (PubChem CID 146283934) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate
PubChem CID146283934
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(F)cc(C)c1-n1c(C)ccc1C
InChIInChI=1S/C15H16FNO2/c1-9-7-12(16)8-13(15(18)19-4)14(9)17-10(2)5-6-11(17)3/h5-8H,1-4H3
InChIKeyOMQCCZGAXLOCLO-UHFFFAOYSA-N
XLogP3.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 6-fluoro-1H-indole-4-carboxylate
CID 46835634
methyl 3,5-difluorobenzoate
CID 2775360
methyl 2-but-3-en-2-yloxy-5-fluorobenzoate
CID 170553481
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate (CID 146283934) is methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate is COC(=O)c1cc(F)cc(C)c1-n1c(C)ccc1C.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate?
The InChIKey is OMQCCZGAXLOCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-9-7-12(16)8-13(15(18)19-4)14(9)17-10(2)5-6-11(17)3/h5-8H,1-4H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate has a molecular weight of 261.30 g/mol, XLogP of 3.33, 2 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)-5-fluoro-3-methylbenzoate is sourced from PubChem (CID 146283934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).