N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine

C11H15N3O2 — CID 10727702

IUPACN-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine
SMILESCCCCNCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C11H15N3O2/c1-2-3-6-12-8-9-4-5-10-11(7-9)14(15)16-13-10/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyMOFOPDNIQBKOKL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.35
Rot. Bonds5

About N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine

N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine (PubChem CID 10727702) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine
PubChem CID10727702
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC NameN-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine
SMILESCCCCNCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C11H15N3O2/c1-2-3-6-12-8-9-4-5-10-11(7-9)14(15)16-13-10/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyMOFOPDNIQBKOKL-UHFFFAOYSA-N
XLogP1.35
TPSA65.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine?
The IUPAC name of N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine (CID 10727702) is N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine is CCCCNCc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine?
The InChIKey is MOFOPDNIQBKOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-3-6-12-8-9-4-5-10-11(7-9)14(15)16-13-10/h4-5,7,12H,2-3,6,8H2,1H3.
What are the key properties of N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine?
N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine has a molecular weight of 221.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl]butan-1-amine is sourced from PubChem (CID 10727702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).