3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid

C18H19N3O3 — CID 143556582

IUPAC3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCN(C)C1C=CC(c2nnc(-c3cccc(C(=O)O)c3)o2)=CCC1
InChIInChI=1S/C18H19N3O3/c1-21(2)15-8-4-5-12(9-10-15)16-19-20-17(24-16)13-6-3-7-14(11-13)18(22)23/h3,5-7,9-11,15H,4,8H2,1-2H3,(H,22,23)
InChIKeyPIWYWIMUCAOLRW-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.10
Rot. Bonds4

About 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 143556582) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID143556582
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCN(C)C1C=CC(c2nnc(-c3cccc(C(=O)O)c3)o2)=CCC1
InChIInChI=1S/C18H19N3O3/c1-21(2)15-8-4-5-12(9-10-15)16-19-20-17(24-16)13-6-3-7-14(11-13)18(22)23/h3,5-7,9-11,15H,4,8H2,1-2H3,(H,22,23)
InChIKeyPIWYWIMUCAOLRW-UHFFFAOYSA-N
XLogP3.10
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 143556582) is 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid is CN(C)C1C=CC(c2nnc(-c3cccc(C(=O)O)c3)o2)=CCC1.
What is the InChIKey of 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is PIWYWIMUCAOLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-21(2)15-8-4-5-12(9-10-15)16-19-20-17(24-16)13-6-3-7-14(11-13)18(22)23/h3,5-7,9-11,15H,4,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 325.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(dimethylamino)cyclohepta-1,6-dien-1-yl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 143556582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).