[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene

C17H16 — CID 135075392

IUPAC[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene
SMILESC(#CC1CC=CC=C1c1ccccc1)C1CC1
InChIInChI=1S/C17H16/c1-2-6-15(7-3-1)17-9-5-4-8-16(17)13-12-14-10-11-14/h1-7,9,14,16H,8,10-11H2
InChIKeyPDQRGOWTVAIBLN-UHFFFAOYSA-N
MW220.32 g/mol
LogP4.06
Rot. Bonds1

About [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene

[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene (PubChem CID 135075392) has the molecular formula C17H16 and a molecular weight of 220.32 g/mol. Its IUPAC name is [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene.

Molecular Properties

Compound Name[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene
PubChem CID135075392
Molecular FormulaC17H16
Molecular Weight220.32 g/mol
Exact Mass220.13
IUPAC Name[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene
SMILESC(#CC1CC=CC=C1c1ccccc1)C1CC1
InChIInChI=1S/C17H16/c1-2-6-15(7-3-1)17-9-5-4-8-16(17)13-12-14-10-11-14/h1-7,9,14,16H,8,10-11H2
InChIKeyPDQRGOWTVAIBLN-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 54.06
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 [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene?
The IUPAC name of [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene (CID 135075392) is [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene.
What is the SMILES notation for [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene?
The canonical SMILES for [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene is C(#CC1CC=CC=C1c1ccccc1)C1CC1.
What is the InChIKey of [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene?
The InChIKey is PDQRGOWTVAIBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-2-6-15(7-3-1)17-9-5-4-8-16(17)13-12-14-10-11-14/h1-7,9,14,16H,8,10-11H2.
What are the key properties of [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene?
[6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene has a molecular weight of 220.32 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-cyclopropylethynyl)cyclohexa-1,3-dien-1-yl]benzene is sourced from PubChem (CID 135075392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).