4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid

C17H13N3O3 — CID 143556934

IUPAC4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCN(C)c1c#cccc1-c1nnc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C17H13N3O3/c1-20(2)14-6-4-3-5-13(14)16-19-18-15(23-16)11-7-9-12(10-8-11)17(21)22/h3,5,7-10H,1-2H3,(H,21,22)
InChIKeyWMJXJAAOBZOEPX-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.77
Rot. Bonds4

About 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid

4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 143556934) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID143556934
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCN(C)c1c#cccc1-c1nnc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C17H13N3O3/c1-20(2)14-6-4-3-5-13(14)16-19-18-15(23-16)11-7-9-12(10-8-11)17(21)22/h3,5,7-10H,1-2H3,(H,21,22)
InChIKeyWMJXJAAOBZOEPX-UHFFFAOYSA-N
XLogP2.77
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 143556934) is 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid is CN(C)c1c#cccc1-c1nnc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is WMJXJAAOBZOEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-20(2)14-6-4-3-5-13(14)16-19-18-15(23-16)11-7-9-12(10-8-11)17(21)22/h3,5,7-10H,1-2H3,(H,21,22).
What are the key properties of 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(dimethylamino)cyclohexa-1,5-dien-3-yn-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 143556934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).