(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane

C11H17N5O2 — CID 172962909

IUPAC(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane
SMILESC.C.C/C(=N\O)c1ccc2nc(N)n[n+]([O-])c2c1
InChIInChI=1S/C9H9N5O2.2CH4/c1-5(13-15)6-2-3-7-8(4-6)14(16)12-9(10)11-7;;/h2-4,15H,1H3,(H2,10,11,12);2*1H4/b13-5+;;
InChIKeyARHADZHXYWYTEQ-IXYGCXJQSA-N
MW251.29 g/mol
LogP1.32
Rot. Bonds1

About (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane

(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane (PubChem CID 172962909) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane.

Molecular Properties

Compound Name(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane
PubChem CID172962909
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane
SMILESC.C.C/C(=N\O)c1ccc2nc(N)n[n+]([O-])c2c1
InChIInChI=1S/C9H9N5O2.2CH4/c1-5(13-15)6-2-3-7-8(4-6)14(16)12-9(10)11-7;;/h2-4,15H,1H3,(H2,10,11,12);2*1H4/b13-5+;;
InChIKeyARHADZHXYWYTEQ-IXYGCXJQSA-N
XLogP1.32
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane?
The IUPAC name of (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane (CID 172962909) is (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane.
What is the SMILES notation for (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane?
The canonical SMILES for (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane is C.C.C/C(=N\O)c1ccc2nc(N)n[n+]([O-])c2c1.
What is the InChIKey of (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane?
The InChIKey is ARHADZHXYWYTEQ-IXYGCXJQSA-N. The full InChI is InChI=1S/C9H9N5O2.2CH4/c1-5(13-15)6-2-3-7-8(4-6)14(16)12-9(10)11-7;;/h2-4,15H,1H3,(H2,10,11,12);2*1H4/b13-5+;;.
What are the key properties of (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane?
(NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane has a molecular weight of 251.29 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3-amino-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)ethylidene]hydroxylamine;methane is sourced from PubChem (CID 172962909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).