N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C10H12N4O3 — CID 135556248

IUPACN-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-]
InChIInChI=1S/C10H12N4O3/c1-3-11-10-12-14(16)9-6-7(17-2)4-5-8(9)13(10)15/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyKXSIRLPQEYPYCE-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.06
Rot. Bonds3

About N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135556248) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135556248
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC NameN-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-]
InChIInChI=1S/C10H12N4O3/c1-3-11-10-12-14(16)9-6-7(17-2)4-5-8(9)13(10)15/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyKXSIRLPQEYPYCE-UHFFFAOYSA-N
XLogP-0.06
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl-(1-ethyl-8-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-amine
CID 13385738
1-Ethyl-7-methoxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-ylamine
CID 13385828
N-(4-methoxyphenyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135433836
N1-(6-Ethoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135502643
3-[2-(Diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135513732
N1-(1,4-Dioxido-9,10-dihydro-8H-chromeno[6,5-e][1,2,4]triazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899483
N1-(1,4-Dioxido-6,7-dihydrofuro[3,2-g][1,2,4]benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135899514
7-methoxy-1,4-dioxido-N-(1-phenylethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030698
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
7-methoxy-1,4-dioxido-N-(phenylmethoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169106
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-6-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135800236
N1-(6-methoxy-1,4-dioxido-1,2,4-benzotriazin-3-yl)-N2,N2-dimethyl-1,2-ethanediamine
CID 135454775

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135556248) is N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is CCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-].
What is the InChIKey of N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is KXSIRLPQEYPYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-3-11-10-12-14(16)9-6-7(17-2)4-5-8(9)13(10)15/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 236.23 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-methoxy-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135556248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).