methyl 3-(3-formylpyrrol-1-yl)propanoate

C9H11NO3 — CID 66410543

IUPACmethyl 3-(3-formylpyrrol-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(C=O)c1
InChIInChI=1S/C9H11NO3/c1-13-9(12)3-5-10-4-2-8(6-10)7-11/h2,4,6-7H,3,5H2,1H3
InChIKeyPNVBCGZDDQKZDD-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.86
Rot. Bonds4

About methyl 3-(3-formylpyrrol-1-yl)propanoate

methyl 3-(3-formylpyrrol-1-yl)propanoate (PubChem CID 66410543) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 3-(3-formylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-formylpyrrol-1-yl)propanoate
PubChem CID66410543
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 3-(3-formylpyrrol-1-yl)propanoate
SMILESCOC(=O)CCn1ccc(C=O)c1
InChIInChI=1S/C9H11NO3/c1-13-9(12)3-5-10-4-2-8(6-10)7-11/h2,4,6-7H,3,5H2,1H3
InChIKeyPNVBCGZDDQKZDD-UHFFFAOYSA-N
XLogP0.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-formylpyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(3-formylpyrrol-1-yl)propanoate (CID 66410543) is methyl 3-(3-formylpyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-formylpyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-formylpyrrol-1-yl)propanoate is COC(=O)CCn1ccc(C=O)c1.
What is the InChIKey of methyl 3-(3-formylpyrrol-1-yl)propanoate?
The InChIKey is PNVBCGZDDQKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)3-5-10-4-2-8(6-10)7-11/h2,4,6-7H,3,5H2,1H3.
What are the key properties of methyl 3-(3-formylpyrrol-1-yl)propanoate?
methyl 3-(3-formylpyrrol-1-yl)propanoate has a molecular weight of 181.19 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formylpyrrol-1-yl)propanoate is sourced from PubChem (CID 66410543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).