2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol

C15H17N3O3 — CID 51138595

IUPAC2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(N2CCOCC2)c2nonc2c1
InChIInChI=1S/C15H17N3O3/c1-15(2,19)4-3-11-9-12-14(17-21-16-12)13(10-11)18-5-7-20-8-6-18/h9-10,19H,5-8H2,1-2H3
InChIKeyJZGOMHOQDGVNHB-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.18
Rot. Bonds1

About 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol

2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol (PubChem CID 51138595) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol
PubChem CID51138595
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc(N2CCOCC2)c2nonc2c1
InChIInChI=1S/C15H17N3O3/c1-15(2,19)4-3-11-9-12-14(17-21-16-12)13(10-11)18-5-7-20-8-6-18/h9-10,19H,5-8H2,1-2H3
InChIKeyJZGOMHOQDGVNHB-UHFFFAOYSA-N
XLogP1.18
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol (CID 51138595) is 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol is CC(C)(O)C#Cc1cc(N2CCOCC2)c2nonc2c1.
What is the InChIKey of 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol?
The InChIKey is JZGOMHOQDGVNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,19)4-3-11-9-12-14(17-21-16-12)13(10-11)18-5-7-20-8-6-18/h9-10,19H,5-8H2,1-2H3.
What are the key properties of 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol?
2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol has a molecular weight of 287.32 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-morpholin-4-yl-2,1,3-benzoxadiazol-6-yl)but-3-yn-2-ol is sourced from PubChem (CID 51138595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).