N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine

C12H12ClN3O — CID 110652403

IUPACN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H12ClN3O/c1-2-7-14-8-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h2-6,14H,1,7-8H2
InChIKeyZPUXOWXLFBETSE-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.67
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine (PubChem CID 110652403) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
PubChem CID110652403
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H12ClN3O/c1-2-7-14-8-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h2-6,14H,1,7-8H2
InChIKeyZPUXOWXLFBETSE-UHFFFAOYSA-N
XLogP2.67
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine (CID 110652403) is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine is C=CCNCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
The InChIKey is ZPUXOWXLFBETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-7-14-8-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h2-6,14H,1,7-8H2.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine?
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine has a molecular weight of 249.70 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 110652403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).