1,3-dichloro-2-hex-5-yn-3-ylbenzene

C12H12Cl2 — CID 83924954

IUPAC1,3-dichloro-2-hex-5-yn-3-ylbenzene
SMILESC#CCC(CC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2/c1-3-6-9(4-2)12-10(13)7-5-8-11(12)14/h1,5,7-9H,4,6H2,2H3
InChIKeyZALIEWBHSPWAFW-UHFFFAOYSA-N
MW227.13 g/mol
LogP4.51
Rot. Bonds3

About 1,3-dichloro-2-hex-5-yn-3-ylbenzene

1,3-dichloro-2-hex-5-yn-3-ylbenzene (PubChem CID 83924954) has the molecular formula C12H12Cl2 and a molecular weight of 227.13 g/mol. Its IUPAC name is 1,3-dichloro-2-hex-5-yn-3-ylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-hex-5-yn-3-ylbenzene
PubChem CID83924954
Molecular FormulaC12H12Cl2
Molecular Weight227.13 g/mol
Exact Mass226.03
IUPAC Name1,3-dichloro-2-hex-5-yn-3-ylbenzene
SMILESC#CCC(CC)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H12Cl2/c1-3-6-9(4-2)12-10(13)7-5-8-11(12)14/h1,5,7-9H,4,6H2,2H3
InChIKeyZALIEWBHSPWAFW-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 54.51
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-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
1-(2,6-dichlorophenyl)-N-prop-2-ynylpropan-1-amine
CID 115707001
3-(2,6-dichlorophenyl)pentanedinitrile
CID 13034522
3-hex-5-yn-3-ylphenol
CID 83930314
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
1,2-dichloro-3-pentan-3-ylbenzene
CID 67478357
6-chloro-N-hex-5-yn-3-ylpyridin-2-amine
CID 106195659
2-hex-5-yn-3-yl-5-methylthiophene
CID 83929307
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
2-bromo-5-hex-5-yn-3-ylthiophene
CID 83935010
2-[(2R)-butan-2-yl]-1-chloro-3-(trifluoromethyl)benzene
CID 131992955

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-hex-5-yn-3-ylbenzene?
The IUPAC name of 1,3-dichloro-2-hex-5-yn-3-ylbenzene (CID 83924954) is 1,3-dichloro-2-hex-5-yn-3-ylbenzene.
What is the SMILES notation for 1,3-dichloro-2-hex-5-yn-3-ylbenzene?
The canonical SMILES for 1,3-dichloro-2-hex-5-yn-3-ylbenzene is C#CCC(CC)c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-hex-5-yn-3-ylbenzene?
The InChIKey is ZALIEWBHSPWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2/c1-3-6-9(4-2)12-10(13)7-5-8-11(12)14/h1,5,7-9H,4,6H2,2H3.
What are the key properties of 1,3-dichloro-2-hex-5-yn-3-ylbenzene?
1,3-dichloro-2-hex-5-yn-3-ylbenzene has a molecular weight of 227.13 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-hex-5-yn-3-ylbenzene is sourced from PubChem (CID 83924954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).