5-(4-chlorobut-1-ynyl)isoquinoline

C13H10ClN — CID 62812625

IUPAC5-(4-chlorobut-1-ynyl)isoquinoline
SMILESClCCC#Cc1cccc2cnccc12
InChIInChI=1S/C13H10ClN/c14-8-2-1-4-11-5-3-6-12-10-15-9-7-13(11)12/h3,5-7,9-10H,2,8H2
InChIKeySTYBXIULHHWDAT-UHFFFAOYSA-N
MW215.68 g/mol
LogP3.22
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)isoquinoline

5-(4-chlorobut-1-ynyl)isoquinoline (PubChem CID 62812625) has the molecular formula C13H10ClN and a molecular weight of 215.68 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)isoquinoline.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)isoquinoline
PubChem CID62812625
Molecular FormulaC13H10ClN
Molecular Weight215.68 g/mol
Exact Mass215.05
IUPAC Name5-(4-chlorobut-1-ynyl)isoquinoline
SMILESClCCC#Cc1cccc2cnccc12
InChIInChI=1S/C13H10ClN/c14-8-2-1-4-11-5-3-6-12-10-15-9-7-13(11)12/h3,5-7,9-10H,2,8H2
InChIKeySTYBXIULHHWDAT-UHFFFAOYSA-N
XLogP3.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

N-ethyl-3-isoquinolin-5-ylprop-2-yn-1-amine
CID 114497852
3-isoquinolin-5-ylprop-2-ynoic acid
CID 63640786
hydron;isoquinoline-5-carbonitrile
CID 174960346
7-(4-chlorobut-1-ynyl)-1-benzothiophene
CID 81154151
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
5-(2-ethynylphenyl)isoquinoline
CID 172649261
3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
CID 63262801
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
3,8-phenanthroline
CID 13064691
CID 159683901
CID 159683901
3-(5-chloropent-1-ynyl)-4-(trifluoromethyl)pyridine
CID 102708602
5-(3-chlorophenyl)isoquinoline
CID 23602252

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)isoquinoline?
The IUPAC name of 5-(4-chlorobut-1-ynyl)isoquinoline (CID 62812625) is 5-(4-chlorobut-1-ynyl)isoquinoline.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)isoquinoline?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)isoquinoline is ClCCC#Cc1cccc2cnccc12.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)isoquinoline?
The InChIKey is STYBXIULHHWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN/c14-8-2-1-4-11-5-3-6-12-10-15-9-7-13(11)12/h3,5-7,9-10H,2,8H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)isoquinoline?
5-(4-chlorobut-1-ynyl)isoquinoline has a molecular weight of 215.68 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)isoquinoline is sourced from PubChem (CID 62812625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).