1-(1-prop-2-enylpyrrol-3-yl)ethanone

C9H11NO — CID 79002419

IUPAC1-(1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1ccc(C(C)=O)c1
InChIInChI=1S/C9H11NO/c1-3-5-10-6-4-9(7-10)8(2)11/h3-4,6-7H,1,5H2,2H3
InChIKeyVSHODIIQYQRZQZ-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.88
Rot. Bonds3

About 1-(1-prop-2-enylpyrrol-3-yl)ethanone

1-(1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 79002419) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-(1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID79002419
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-(1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1ccc(C(C)=O)c1
InChIInChI=1S/C9H11NO/c1-3-5-10-6-4-9(7-10)8(2)11/h3-4,6-7H,1,5H2,2H3
InChIKeyVSHODIIQYQRZQZ-UHFFFAOYSA-N
XLogP1.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1-prop-2-enylpyrrol-3-yl)ethanone (CID 79002419) is 1-(1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1ccc(C(C)=O)c1.
What is the InChIKey of 1-(1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is VSHODIIQYQRZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-5-10-6-4-9(7-10)8(2)11/h3-4,6-7H,1,5H2,2H3.
What are the key properties of 1-(1-prop-2-enylpyrrol-3-yl)ethanone?
1-(1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 149.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 79002419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).