5-(4-chlorobut-1-ynyl)-1,3-benzodioxole

C11H9ClO2 — CID 170467885

IUPAC5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
SMILESClCCC#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H9ClO2/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7H,2,6,8H2
InChIKeyQVEFDUIPKGKYBY-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.40
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole

5-(4-chlorobut-1-ynyl)-1,3-benzodioxole (PubChem CID 170467885) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
PubChem CID170467885
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
SMILESClCCC#Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H9ClO2/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7H,2,6,8H2
InChIKeyQVEFDUIPKGKYBY-UHFFFAOYSA-N
XLogP2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(1,3-benzodioxol-5-yl)prop-2-yn-1-ol
CID 11137646
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(4-phenylbuta-1,3-diynyl)-1,3-benzodioxole
CID 71360276
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
7-[2-(1,3-benzodioxol-5-yl)ethynyl]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine
CID 69292433
4-(1,3-benzodioxol-5-yl)-2-methylbut-3-yn-2-ol
CID 134862576
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
5-[2-[3-[2-(3,4,5-trimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459628

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole (CID 170467885) is 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole is ClCCC#Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole?
The InChIKey is QVEFDUIPKGKYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7H,2,6,8H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole?
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole has a molecular weight of 208.64 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-1,3-benzodioxole is sourced from PubChem (CID 170467885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).