4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide

C7H12N4O3 — CID 3140730

IUPAC4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCCCCNC(=O)c1c(N)no[n+]1[O-]
InChIInChI=1S/C7H12N4O3/c1-2-3-4-9-7(12)5-6(8)10-14-11(5)13/h2-4H2,1H3,(H2,8,10)(H,9,12)
InChIKeyLAMFNRPWCRBYJV-UHFFFAOYSA-N
MW200.20 g/mol
LogP-0.58
Rot. Bonds4

About 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide

4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide (PubChem CID 3140730) has the molecular formula C7H12N4O3 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
PubChem CID3140730
Molecular FormulaC7H12N4O3
Molecular Weight200.20 g/mol
Exact Mass200.09
IUPAC Name4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCCCCNC(=O)c1c(N)no[n+]1[O-]
InChIInChI=1S/C7H12N4O3/c1-2-3-4-9-7(12)5-6(8)10-14-11(5)13/h2-4H2,1H3,(H2,8,10)(H,9,12)
InChIKeyLAMFNRPWCRBYJV-UHFFFAOYSA-N
XLogP-0.58
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The IUPAC name of 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide (CID 3140730) is 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide.
What is the SMILES notation for 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The canonical SMILES for 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide is CCCCNC(=O)c1c(N)no[n+]1[O-].
What is the InChIKey of 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
The InChIKey is LAMFNRPWCRBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O3/c1-2-3-4-9-7(12)5-6(8)10-14-11(5)13/h2-4H2,1H3,(H2,8,10)(H,9,12).
What are the key properties of 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide?
4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide has a molecular weight of 200.20 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-butyl-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxamide is sourced from PubChem (CID 3140730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).