methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate

C15H15NO3 — CID 90154930

IUPACmethyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1-n1c(C)ccc1C
InChIInChI=1S/C15H15NO3/c1-10-4-5-11(2)16(10)14-8-12(9-17)6-7-13(14)15(18)19-3/h4-9H,1-3H3
InChIKeyFEYSEVBORIVLES-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.69
Rot. Bonds3

About methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate

methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate (PubChem CID 90154930) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
PubChem CID90154930
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Namemethyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1-n1c(C)ccc1C
InChIInChI=1S/C15H15NO3/c1-10-4-5-11(2)16(10)14-8-12(9-17)6-7-13(14)15(18)19-3/h4-9H,1-3H3
InChIKeyFEYSEVBORIVLES-UHFFFAOYSA-N
XLogP2.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethoxybenzoate
CID 2808808
4-formyl-2-methoxycarbonylbenzoate
CID 170985787
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzoate
CID 118443977
4-methoxycarbonyl-3-[2-methyl-5-[(2R)-2-methylcyclopentyl]pyrrol-1-yl]benzoic acid
CID 126575109
methyl 4-formyl-2-pent-1-ynylbenzoate
CID 57443310
methyl 2-azido-5-formylbenzoate
CID 118695193
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
methyl 7-formyl-4-methoxydibenzofuran-1-carboxylate
CID 132822055
ethane;methyl 4-formylbenzoate
CID 91069506
4-bromo-2-methylbenzoic acid;methyl 4-bromo-2-methylbenzoate;methyl 4-ethenyl-2-methylbenzoate;methyl 4-formyl-2-methylbenzoate
CID 159810314
methyl 2-(2,5-dimethylpyrrol-1-yl)-5-fluoro-3-methylbenzoate
CID 146283934

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate?
The IUPAC name of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate (CID 90154930) is methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate.
What is the SMILES notation for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate?
The canonical SMILES for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate is COC(=O)c1ccc(C=O)cc1-n1c(C)ccc1C.
What is the InChIKey of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate?
The InChIKey is FEYSEVBORIVLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-4-5-11(2)16(10)14-8-12(9-17)6-7-13(14)15(18)19-3/h4-9H,1-3H3.
What are the key properties of methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate?
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate has a molecular weight of 257.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate is sourced from PubChem (CID 90154930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).