3-cyclopropylprop-2-ynylbenzene

C12H12 — CID 121008116

IUPAC3-cyclopropylprop-2-ynylbenzene
SMILESC(#CC1CC1)Cc1ccccc1
InChIInChI=1S/C12H12/c1-2-5-11(6-3-1)7-4-8-12-9-10-12/h1-3,5-6,12H,7,9-10H2
InChIKeyACKBQPTXCDDTLF-UHFFFAOYSA-N
MW156.23 g/mol
LogP2.64
Rot. Bonds1

About 3-cyclopropylprop-2-ynylbenzene

3-cyclopropylprop-2-ynylbenzene (PubChem CID 121008116) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 3-cyclopropylprop-2-ynylbenzene.

Molecular Properties

Compound Name3-cyclopropylprop-2-ynylbenzene
PubChem CID121008116
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name3-cyclopropylprop-2-ynylbenzene
SMILESC(#CC1CC1)Cc1ccccc1
InChIInChI=1S/C12H12/c1-2-5-11(6-3-1)7-4-8-12-9-10-12/h1-3,5-6,12H,7,9-10H2
InChIKeyACKBQPTXCDDTLF-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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-cyclopropylprop-2-ynyl)-4-methylbenzene
CID 101159943
2-(3-phenylprop-1-ynyl)pyrrolidine
CID 68554662
4-cyclopropyl-1-phenylbut-3-yn-1-one
CID 102275146
4-cyclopropyl-1-phenylbut-3-yn-2-one
CID 155673515
3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
CID 54414267
1-(3-cyclohexylprop-2-ynyl)cyclohexa-1,3-diene;ethylbenzene
CID 142323163
N-methyl-3-phenylprop-1-yn-1-amine
CID 163624738
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
4-phenylbut-2-ynoic acid
CID 22023702
4-benzylphosphinane
CID 130251660
2-phenylethynylcyclooctane
CID 71426639
hepta-2,4,6-triynylbenzene
CID 53432367

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylprop-2-ynylbenzene?
The IUPAC name of 3-cyclopropylprop-2-ynylbenzene (CID 121008116) is 3-cyclopropylprop-2-ynylbenzene.
What is the SMILES notation for 3-cyclopropylprop-2-ynylbenzene?
The canonical SMILES for 3-cyclopropylprop-2-ynylbenzene is C(#CC1CC1)Cc1ccccc1.
What is the InChIKey of 3-cyclopropylprop-2-ynylbenzene?
The InChIKey is ACKBQPTXCDDTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-2-5-11(6-3-1)7-4-8-12-9-10-12/h1-3,5-6,12H,7,9-10H2.
What are the key properties of 3-cyclopropylprop-2-ynylbenzene?
3-cyclopropylprop-2-ynylbenzene has a molecular weight of 156.23 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylprop-2-ynylbenzene is sourced from PubChem (CID 121008116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).