methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate

C16H17NO3 — CID 882513

IUPACmethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C16H17NO3/c1-10-5-6-13(16(19)20-4)8-15(10)17-11(2)7-14(9-18)12(17)3/h5-9H,1-4H3
InChIKeyKZXQAAPFOWYLMH-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.00
Rot. Bonds3

About methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate

methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate (PubChem CID 882513) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate
PubChem CID882513
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C16H17NO3/c1-10-5-6-13(16(19)20-4)8-15(10)17-11(2)7-14(9-18)12(17)3/h5-9H,1-4H3
InChIKeyKZXQAAPFOWYLMH-UHFFFAOYSA-N
XLogP3.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate?
The IUPAC name of methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate (CID 882513) is methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate is COC(=O)c1ccc(C)c(-n2c(C)cc(C=O)c2C)c1.
What is the InChIKey of methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate?
The InChIKey is KZXQAAPFOWYLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-5-6-13(16(19)20-4)8-15(10)17-11(2)7-14(9-18)12(17)3/h5-9H,1-4H3.
What are the key properties of methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate?
methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate has a molecular weight of 271.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoate is sourced from PubChem (CID 882513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).