1-(1-ethynylcyclopropyl)-3-methylbenzene

C12H12 — CID 165442265

IUPAC1-(1-ethynylcyclopropyl)-3-methylbenzene
SMILESC#CC1(c2cccc(C)c2)CC1
InChIInChI=1S/C12H12/c1-3-12(7-8-12)11-6-4-5-10(2)9-11/h1,4-6,9H,7-8H2,2H3
InChIKeyMGGIGXUXSXWDNU-UHFFFAOYSA-N
MW156.23 g/mol
LogP2.66
Rot. Bonds1

About 1-(1-ethynylcyclopropyl)-3-methylbenzene

1-(1-ethynylcyclopropyl)-3-methylbenzene (PubChem CID 165442265) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 1-(1-ethynylcyclopropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-ethynylcyclopropyl)-3-methylbenzene
PubChem CID165442265
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name1-(1-ethynylcyclopropyl)-3-methylbenzene
SMILESC#CC1(c2cccc(C)c2)CC1
InChIInChI=1S/C12H12/c1-3-12(7-8-12)11-6-4-5-10(2)9-11/h1,4-6,9H,7-8H2,2H3
InChIKeyMGGIGXUXSXWDNU-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
4-hydroxy-1-(3-methylphenyl)cyclohexane-1-carbonitrile
CID 21433542
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
CID 125063215
1-methyl-3-[1-(3-methylphenyl)cyclohexyl]benzene
CID 19798314
1-(3-methylphenyl)cyclopentan-1-amine
CID 43345653
2-methyl-1-(3-methylphenyl)cyclopropan-1-ol
CID 79332542
2-[1-(3-methylphenyl)cyclopropyl]propan-2-amine
CID 83673809
2-methyl-2-(3-methylphenyl)oxirane
CID 62774936
(2S)-2-(iodomethyl)-3,3-dimethyl-2-(3-methylphenyl)oxirane
CID 132510677
2-methyl-2-(3-methylphenyl)cyclobutan-1-one
CID 86070267
2-methyl-2-(3-methylphenyl)-1,3-dithiolane
CID 58896074
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethynylcyclopropyl)-3-methylbenzene?
The IUPAC name of 1-(1-ethynylcyclopropyl)-3-methylbenzene (CID 165442265) is 1-(1-ethynylcyclopropyl)-3-methylbenzene.
What is the SMILES notation for 1-(1-ethynylcyclopropyl)-3-methylbenzene?
The canonical SMILES for 1-(1-ethynylcyclopropyl)-3-methylbenzene is C#CC1(c2cccc(C)c2)CC1.
What is the InChIKey of 1-(1-ethynylcyclopropyl)-3-methylbenzene?
The InChIKey is MGGIGXUXSXWDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-3-12(7-8-12)11-6-4-5-10(2)9-11/h1,4-6,9H,7-8H2,2H3.
What are the key properties of 1-(1-ethynylcyclopropyl)-3-methylbenzene?
1-(1-ethynylcyclopropyl)-3-methylbenzene has a molecular weight of 156.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethynylcyclopropyl)-3-methylbenzene is sourced from PubChem (CID 165442265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).