6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole

C12H11N3O2 — CID 51138608

IUPAC6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole
SMILESC#Cc1cc(N2CCOCC2)c2nonc2c1
InChIInChI=1S/C12H11N3O2/c1-2-9-7-10-12(14-17-13-10)11(8-9)15-3-5-16-6-4-15/h1,7-8H,3-6H2
InChIKeySWVZCRNKUNBPLX-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.04
Rot. Bonds1

About 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole

6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole (PubChem CID 51138608) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole
PubChem CID51138608
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole
SMILESC#Cc1cc(N2CCOCC2)c2nonc2c1
InChIInChI=1S/C12H11N3O2/c1-2-9-7-10-12(14-17-13-10)11(8-9)15-3-5-16-6-4-15/h1,7-8H,3-6H2
InChIKeySWVZCRNKUNBPLX-UHFFFAOYSA-N
XLogP1.04
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol
CID 51138595
6-chloro-4-morpholin-4-yl-2,1,3-benzoxadiazole
CID 42647724
4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole
CID 91736435
3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile
CID 123996484
13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88924483
2,1,3-benzoxadiazole-4-thiol;3-chloro-4-morpholin-4-ylaniline
CID 145477512
N-(4-ethynyl-2-morpholin-4-ylphenyl)pyridine-2-carboxamide
CID 164678994
4-(4-bromophenyl)morpholine;1,4-dibromobenzene;4-(4-ethynylphenyl)morpholine;ethynyl(trimethyl)silane
CID 159764103
4-(2,3,6-trimethyl-4-pyridinyl)morpholine
CID 172568291
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-4-pyridinyl]ethanol
CID 129257403
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole?
The IUPAC name of 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole (CID 51138608) is 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole.
What is the SMILES notation for 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole?
The canonical SMILES for 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole is C#Cc1cc(N2CCOCC2)c2nonc2c1.
What is the InChIKey of 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole?
The InChIKey is SWVZCRNKUNBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-9-7-10-12(14-17-13-10)11(8-9)15-3-5-16-6-4-15/h1,7-8H,3-6H2.
What are the key properties of 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole?
6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole has a molecular weight of 229.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole is sourced from PubChem (CID 51138608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).