1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone

C13H12O — CID 174258508

IUPAC1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone
SMILESCC(=O)C1(Cc2cccc(C)c2)C#C1
InChIInChI=1S/C13H12O/c1-10-4-3-5-12(8-10)9-13(6-7-13)11(2)14/h3-5,8H,9H2,1-2H3
InChIKeyYWVJPEWQESDIJP-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.13
Rot. Bonds3

About 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone

1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone (PubChem CID 174258508) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone
PubChem CID174258508
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone
SMILESCC(=O)C1(Cc2cccc(C)c2)C#C1
InChIInChI=1S/C13H12O/c1-10-4-3-5-12(8-10)9-13(6-7-13)11(2)14/h3-5,8H,9H2,1-2H3
InChIKeyYWVJPEWQESDIJP-UHFFFAOYSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(3-methylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929872
2-[(3-methylphenyl)methyl]-1,3-dihydroindene-2-carboxylic acid
CID 65407765
1-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 23106077
azanium 2-(3-methylphenyl)acetate
CID 141323779
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
4-methyl-1-[(3-methylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65393242
3-[(3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63141083
1-(1-adamantyl)-2-(3-methylphenyl)ethanone
CID 62389784
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
CID 62031141
acetic acid;azane;1,3-xylene
CID 21426934

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone (CID 174258508) is 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone is CC(=O)C1(Cc2cccc(C)c2)C#C1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone?
The InChIKey is YWVJPEWQESDIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-10-4-3-5-12(8-10)9-13(6-7-13)11(2)14/h3-5,8H,9H2,1-2H3.
What are the key properties of 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone?
1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone has a molecular weight of 184.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]cycloprop-2-yn-1-yl]ethanone is sourced from PubChem (CID 174258508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).