2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate

C13H14BrN3O2 — CID 3921228

IUPAC2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate
SMILESCCCC[n+]1cc(N=C([O-])c2ccccc2Br)on1
InChIInChI=1S/C13H14BrN3O2/c1-2-3-8-17-9-12(19-16-17)15-13(18)10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3
InChIKeyLRPTWDWMPKCMIA-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.96
Rot. Bonds5

About 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate

2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate (PubChem CID 3921228) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate.

Molecular Properties

Compound Name2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate
PubChem CID3921228
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate
SMILESCCCC[n+]1cc(N=C([O-])c2ccccc2Br)on1
InChIInChI=1S/C13H14BrN3O2/c1-2-3-8-17-9-12(19-16-17)15-13(18)10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3
InChIKeyLRPTWDWMPKCMIA-UHFFFAOYSA-N
XLogP1.96
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate?
The IUPAC name of 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate (CID 3921228) is 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate.
What is the SMILES notation for 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate?
The canonical SMILES for 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate is CCCC[n+]1cc(N=C([O-])c2ccccc2Br)on1.
What is the InChIKey of 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate?
The InChIKey is LRPTWDWMPKCMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-2-3-8-17-9-12(19-16-17)15-13(18)10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate?
2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate has a molecular weight of 324.18 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-butyloxadiazol-3-ium-5-yl)benzenecarboximidate is sourced from PubChem (CID 3921228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).