prop-2-ynylbenzene

C9H8 — CID 575753

IUPACprop-2-ynylbenzene
SMILESC#CCc1ccccc1
InChIInChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
InChIKeyNGKSKVYWPINGLI-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.86
Rot. Bonds1

About prop-2-ynylbenzene

prop-2-ynylbenzene (PubChem CID 575753) has the molecular formula C9H8 and a molecular weight of 116.16 g/mol. Its IUPAC name is prop-2-ynylbenzene.

Molecular Properties

Compound Nameprop-2-ynylbenzene
PubChem CID575753
Molecular FormulaC9H8
Molecular Weight116.16 g/mol
Exact Mass116.06
IUPAC Nameprop-2-ynylbenzene
SMILESC#CCc1ccccc1
InChIInChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
InChIKeyNGKSKVYWPINGLI-UHFFFAOYSA-N
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynylbenzene?
The IUPAC name of prop-2-ynylbenzene (CID 575753) is prop-2-ynylbenzene.
What is the SMILES notation for prop-2-ynylbenzene?
The canonical SMILES for prop-2-ynylbenzene is C#CCc1ccccc1.
What is the InChIKey of prop-2-ynylbenzene?
The InChIKey is NGKSKVYWPINGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2.
What are the key properties of prop-2-ynylbenzene?
prop-2-ynylbenzene has a molecular weight of 116.16 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynylbenzene is sourced from PubChem (CID 575753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).