5-pent-2-ynyl-1,3-benzodioxole

C12H12O2 — CID 175908044

IUPAC5-pent-2-ynyl-1,3-benzodioxole
SMILESCCC#CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O2/c1-2-3-4-5-10-6-7-11-12(8-10)14-9-13-11/h6-8H,2,5,9H2,1H3
InChIKeyNWFRYBYDRXPYJI-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.37
Rot. Bonds1

About 5-pent-2-ynyl-1,3-benzodioxole

5-pent-2-ynyl-1,3-benzodioxole (PubChem CID 175908044) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-pent-2-ynyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-pent-2-ynyl-1,3-benzodioxole
PubChem CID175908044
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name5-pent-2-ynyl-1,3-benzodioxole
SMILESCCC#CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O2/c1-2-3-4-5-10-6-7-11-12(8-10)14-9-13-11/h6-8H,2,5,9H2,1H3
InChIKeyNWFRYBYDRXPYJI-UHFFFAOYSA-N
XLogP2.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
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1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
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1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
ethanol;5-prop-2-enyl-1,3-benzodioxole
CID 175326771
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of 5-pent-2-ynyl-1,3-benzodioxole?
The IUPAC name of 5-pent-2-ynyl-1,3-benzodioxole (CID 175908044) is 5-pent-2-ynyl-1,3-benzodioxole.
What is the SMILES notation for 5-pent-2-ynyl-1,3-benzodioxole?
The canonical SMILES for 5-pent-2-ynyl-1,3-benzodioxole is CCC#CCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-pent-2-ynyl-1,3-benzodioxole?
The InChIKey is NWFRYBYDRXPYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-4-5-10-6-7-11-12(8-10)14-9-13-11/h6-8H,2,5,9H2,1H3.
What are the key properties of 5-pent-2-ynyl-1,3-benzodioxole?
5-pent-2-ynyl-1,3-benzodioxole has a molecular weight of 188.23 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pent-2-ynyl-1,3-benzodioxole is sourced from PubChem (CID 175908044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).