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

C11H15NO — CID 123145826

IUPAC1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one
SMILESCCC(=O)C=Cc1[nH]c(C)cc1C
InChIInChI=1S/C11H15NO/c1-4-10(13)5-6-11-8(2)7-9(3)12-11/h5-7,12H,4H2,1-3H3
InChIKeySBNUARSQSSPWSY-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.62
Rot. Bonds3

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

1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one (PubChem CID 123145826) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one
PubChem CID123145826
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one
SMILESCCC(=O)C=Cc1[nH]c(C)cc1C
InChIInChI=1S/C11H15NO/c1-4-10(13)5-6-11-8(2)7-9(3)12-11/h5-7,12H,4H2,1-3H3
InChIKeySBNUARSQSSPWSY-UHFFFAOYSA-N
XLogP2.62
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.62
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-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one?
The IUPAC name of 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one (CID 123145826) is 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one.
What is the SMILES notation for 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one?
The canonical SMILES for 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one is CCC(=O)C=Cc1[nH]c(C)cc1C.
What is the InChIKey of 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one?
The InChIKey is SBNUARSQSSPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-4-10(13)5-6-11-8(2)7-9(3)12-11/h5-7,12H,4H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one?
1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one has a molecular weight of 177.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1H-pyrrol-2-yl)pent-1-en-3-one is sourced from PubChem (CID 123145826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).