5-chloropent-3-ynylbenzene

C11H11Cl — CID 102599188

IUPAC5-chloropent-3-ynylbenzene
SMILESClCC#CCCc1ccccc1
InChIInChI=1S/C11H11Cl/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,5,9-10H2
InChIKeyCFHAKBAOMCOIQH-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.86
Rot. Bonds2

About 5-chloropent-3-ynylbenzene

5-chloropent-3-ynylbenzene (PubChem CID 102599188) has the molecular formula C11H11Cl and a molecular weight of 178.66 g/mol. Its IUPAC name is 5-chloropent-3-ynylbenzene.

Molecular Properties

Compound Name5-chloropent-3-ynylbenzene
PubChem CID102599188
Molecular FormulaC11H11Cl
Molecular Weight178.66 g/mol
Exact Mass178.05
IUPAC Name5-chloropent-3-ynylbenzene
SMILESClCC#CCCc1ccccc1
InChIInChI=1S/C11H11Cl/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,5,9-10H2
InChIKeyCFHAKBAOMCOIQH-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-phenylpent-2-yn-1-amine
CID 53412251
dec-3-ynylbenzene
CID 13130420
7-phenylhepta-2,4-diyn-1-ol
CID 88731246
(5,6-dimethylidene-10-phenyldeca-3,7-diynyl)benzene
CID 154721237
benzene;2-phenylethylbenzene
CID 18982764
1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
CID 71600475
(1R)-1,5-diphenylpent-2-yn-1-ol
CID 15880987
6-methylhept-5-en-3-ynylbenzene
CID 102338437
(2-chloro-2,2-dideuterioethyl)benzene
CID 101334743
8-iodooct-4-ynylbenzene
CID 139920502
5-(2,2-dibromo-2-fluoroethoxy)pent-3-ynylbenzene
CID 86068150
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of 5-chloropent-3-ynylbenzene?
The IUPAC name of 5-chloropent-3-ynylbenzene (CID 102599188) is 5-chloropent-3-ynylbenzene.
What is the SMILES notation for 5-chloropent-3-ynylbenzene?
The canonical SMILES for 5-chloropent-3-ynylbenzene is ClCC#CCCc1ccccc1.
What is the InChIKey of 5-chloropent-3-ynylbenzene?
The InChIKey is CFHAKBAOMCOIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,5,9-10H2.
What are the key properties of 5-chloropent-3-ynylbenzene?
5-chloropent-3-ynylbenzene has a molecular weight of 178.66 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropent-3-ynylbenzene is sourced from PubChem (CID 102599188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).