3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H15N3O4 — CID 3813177

IUPAC3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H15N3O4/c21-14(12-10-6-7-11(8-10)13(12)16(22)23)18-17-20-19-15(24-17)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,22,23)(H,18,20,21)
InChIKeyRWXWYVPVXMGAIL-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.20
Rot. Bonds4

About 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3813177) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3813177
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H15N3O4/c21-14(12-10-6-7-11(8-10)13(12)16(22)23)18-17-20-19-15(24-17)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,22,23)(H,18,20,21)
InChIKeyRWXWYVPVXMGAIL-UHFFFAOYSA-N
XLogP2.20
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3813177) is 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RWXWYVPVXMGAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-14(12-10-6-7-11(8-10)13(12)16(22)23)18-17-20-19-15(24-17)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,22,23)(H,18,20,21).
What are the key properties of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3813177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).