1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one

C14H15NO — CID 116825668

IUPAC1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCc1ccccc1C(=O)C#CN1CCCC1
InChIInChI=1S/C14H15NO/c1-12-6-2-3-7-13(12)14(16)8-11-15-9-4-5-10-15/h2-3,6-7H,4-5,9-10H2,1H3
InChIKeyZCAJTULXFNUISH-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.23
Rot. Bonds1

About 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one

1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one (PubChem CID 116825668) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
PubChem CID116825668
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCc1ccccc1C(=O)C#CN1CCCC1
InChIInChI=1S/C14H15NO/c1-12-6-2-3-7-13(12)14(16)8-11-15-9-4-5-10-15/h2-3,6-7H,4-5,9-10H2,1H3
InChIKeyZCAJTULXFNUISH-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825888
1-naphthalen-1-yl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825775
3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
CID 116825640
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825742
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825635
3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one
CID 116825545
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
piperidin-1-yl 2-methylbenzoate
CID 174733401
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one (CID 116825668) is 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one is Cc1ccccc1C(=O)C#CN1CCCC1.
What is the InChIKey of 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The InChIKey is ZCAJTULXFNUISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-12-6-2-3-7-13(12)14(16)8-11-15-9-4-5-10-15/h2-3,6-7H,4-5,9-10H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).