1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one

C9H11NO — CID 83635361

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C9H11NO/c1-4-9(11)8-5-6(2)10-7(8)3/h4-5,10H,1H2,2-3H3
InChIKeyXUZQOWSBZVEYII-UHFFFAOYSA-N
MW149.19 g/mol
LogP2.00
Rot. Bonds2

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one

1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one (PubChem CID 83635361) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one
PubChem CID83635361
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C9H11NO/c1-4-9(11)8-5-6(2)10-7(8)3/h4-5,10H,1H2,2-3H3
InChIKeyXUZQOWSBZVEYII-UHFFFAOYSA-N
XLogP2.00
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one (CID 83635361) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one is C=CC(=O)c1cc(C)[nH]c1C.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one?
The InChIKey is XUZQOWSBZVEYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-4-9(11)8-5-6(2)10-7(8)3/h4-5,10H,1H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one?
1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one has a molecular weight of 149.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 83635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).