N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine

C13H14ClN3O — CID 106958051

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCC2Cc3ccccc32)o1
InChIInChI=1S/C13H14ClN3O/c1-8(14)12-16-17-13(18-12)15-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10H,6-7H2,1H3,(H,15,17)
InChIKeyNQDCUVHQFMAUSF-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.12
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958051) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958051
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(Cl)c1nnc(NCC2Cc3ccccc32)o1
InChIInChI=1S/C13H14ClN3O/c1-8(14)12-16-17-13(18-12)15-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10H,6-7H2,1H3,(H,15,17)
InChIKeyNQDCUVHQFMAUSF-UHFFFAOYSA-N
XLogP3.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106958051) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is CC(Cl)c1nnc(NCC2Cc3ccccc32)o1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is NQDCUVHQFMAUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8(14)12-16-17-13(18-12)15-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10H,6-7H2,1H3,(H,15,17).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 263.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).