methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

C11H15NO3 — CID 10536383

IUPACmethyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(C=O)c1C
InChIInChI=1S/C11H15NO3/c1-7-9(4-5-11(14)15-3)8(2)12-10(7)6-13/h6,12H,4-5H2,1-3H3
InChIKeyICSYWXKWNBYRGB-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.55
Rot. Bonds4

About methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate

methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate (PubChem CID 10536383) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
PubChem CID10536383
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1c(C)[nH]c(C=O)c1C
InChIInChI=1S/C11H15NO3/c1-7-9(4-5-11(14)15-3)8(2)12-10(7)6-13/h6,12H,4-5H2,1-3H3
InChIKeyICSYWXKWNBYRGB-UHFFFAOYSA-N
XLogP1.55
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
The IUPAC name of methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate (CID 10536383) is methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
The canonical SMILES for methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate is COC(=O)CCc1c(C)[nH]c(C=O)c1C.
What is the InChIKey of methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
The InChIKey is ICSYWXKWNBYRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7-9(4-5-11(14)15-3)8(2)12-10(7)6-13/h6,12H,4-5H2,1-3H3.
What are the key properties of methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate?
methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate has a molecular weight of 209.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate is sourced from PubChem (CID 10536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).