(1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate

C8H12ClN3O2 — CID 53274712

IUPAC(1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate
SMILESC/C([O-])=N/c1on[n+](C(C)C)c1CCl
InChIInChI=1S/C8H12ClN3O2/c1-5(2)12-7(4-9)8(14-11-12)10-6(3)13/h5H,4H2,1-3H3
InChIKeyVYOPGKQANNXYGF-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.69
Rot. Bonds3

About (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate

(1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53274712) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53274712
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name(1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate
SMILESC/C([O-])=N/c1on[n+](C(C)C)c1CCl
InChIInChI=1S/C8H12ClN3O2/c1-5(2)12-7(4-9)8(14-11-12)10-6(3)13/h5H,4H2,1-3H3
InChIKeyVYOPGKQANNXYGF-UHFFFAOYSA-N
XLogP0.69
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate (CID 53274712) is (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate is C/C([O-])=N/c1on[n+](C(C)C)c1CCl.
What is the InChIKey of (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is VYOPGKQANNXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c1-5(2)12-7(4-9)8(14-11-12)10-6(3)13/h5H,4H2,1-3H3.
What are the key properties of (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate?
(1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 217.66 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[4-(chloromethyl)-3-propan-2-yloxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53274712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).