1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone

C14H16N2O — CID 23008617

IUPAC1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)n(-c2cc(C)ccn2)c1C
InChIInChI=1S/C14H16N2O/c1-9-5-6-15-14(7-9)16-10(2)8-13(11(16)3)12(4)17/h5-8H,1-4H3
InChIKeyVYSSAGPRPZMLOS-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.00
Rot. Bonds2

About 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone

1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone (PubChem CID 23008617) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone
PubChem CID23008617
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)n(-c2cc(C)ccn2)c1C
InChIInChI=1S/C14H16N2O/c1-9-5-6-15-14(7-9)16-10(2)8-13(11(16)3)12(4)17/h5-8H,1-4H3
InChIKeyVYSSAGPRPZMLOS-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone (CID 23008617) is 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone is CC(=O)c1cc(C)n(-c2cc(C)ccn2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone?
The InChIKey is VYSSAGPRPZMLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-5-6-15-14(7-9)16-10(2)8-13(11(16)3)12(4)17/h5-8H,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone?
1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone has a molecular weight of 228.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 23008617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).