N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

C11H13N3O3 — CID 10421572

IUPACN-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILESCCCCNC(=O)c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C11H13N3O3/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)14(16)17-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15)
InChIKeyKEKGMNQODRGSJB-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.99
Rot. Bonds4

About N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide (PubChem CID 10421572) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
PubChem CID10421572
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILESCCCCNC(=O)c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C11H13N3O3/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)14(16)17-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15)
InChIKeyKEKGMNQODRGSJB-UHFFFAOYSA-N
XLogP0.99
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cx-717
CID 3323368
Farampator
CID 4118151
2,1,3-Benzoxadiazole-5-carbaldehyde 3-oxide
CID 596263
Upb5G360MA
CID 25104045
N-(tert-butyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 1241089
N-[2-[methyl-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 44389988
N-[(1S,2R)-2-phenylcyclopropyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 51050039
N-{3-nitrophenyl}-2,1,3-benzothiadiazole-5-carboxamide
CID 1238373
N-(2-methyl-3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 9204567
1-Methyl-1H-benzotriazole-5-carboxylic acid allylamide
CID 651388
Morpholin-4-yl-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methanone
CID 10634332
N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-yl]methyl}-4-fluorobenzamide
CID 16190713

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The IUPAC name of N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide (CID 10421572) is N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide.
What is the SMILES notation for N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The canonical SMILES for N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide is CCCCNC(=O)c1ccc2no[n+]([O-])c2c1.
What is the InChIKey of N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The InChIKey is KEKGMNQODRGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)14(16)17-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15).
What are the key properties of N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide has a molecular weight of 235.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide is sourced from PubChem (CID 10421572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).