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

C12H11N3O2 — CID 91736435

IUPAC4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole
SMILESC#Cc1cc(N2CCOCC2)cc2nonc12
InChIInChI=1S/C12H11N3O2/c1-2-9-7-10(15-3-5-16-6-4-15)8-11-12(9)14-17-13-11/h1,7-8H,3-6H2
InChIKeyWJIAPZQEIGNDQV-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.04
Rot. Bonds1

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

4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole (PubChem CID 91736435) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole
PubChem CID91736435
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole
SMILESC#Cc1cc(N2CCOCC2)cc2nonc12
InChIInChI=1S/C12H11N3O2/c1-2-9-7-10(15-3-5-16-6-4-15)8-11-12(9)14-17-13-11/h1,7-8H,3-6H2
InChIKeyWJIAPZQEIGNDQV-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

6-ethynyl-4-morpholin-4-yl-2,1,3-benzoxadiazole
CID 51138608
6-chloro-4-morpholin-4-yl-2,1,3-benzoxadiazole
CID 42647724
4-(4-ethynyl-3-methylphenyl)morpholine
CID 169489219
2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol
CID 51138595
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
5-morpholin-4-ylbenzene-1,3-diol
CID 58923367
3-morpholin-4-yl-5-piperidin-1-ylbenzonitrile
CID 11219475
13-(3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 10519968
4-(2,6-dichloro-4-pyridinyl)morpholine;2,4,6-trichloropyridine
CID 159726941
4-(4-bromophenyl)morpholine;1,4-dibromobenzene;4-(4-ethynylphenyl)morpholine;ethynyl(trimethyl)silane
CID 159764103
4-(2-chloro-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-7-yl)morpholine
CID 168922552
methyl 4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexane-1-carboxylate
CID 86282798

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole?
The IUPAC name of 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole (CID 91736435) is 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole is C#Cc1cc(N2CCOCC2)cc2nonc12.
What is the InChIKey of 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole?
The InChIKey is WJIAPZQEIGNDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-2-9-7-10(15-3-5-16-6-4-15)8-11-12(9)14-17-13-11/h1,7-8H,3-6H2.
What are the key properties of 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole?
4-ethynyl-6-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 4-ethynyl-6-morpholin-4-yl-2,1,3-benzoxadiazole is sourced from PubChem (CID 91736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).