N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C10H12N4O3 — CID 135860775

IUPACN-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C10H12N4O3/c1-2-17-7-11-10-12-14(16)9-6-4-3-5-8(9)13(10)15/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyQTPHGTXPZIVYIV-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.09
Rot. Bonds4

About N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135860775) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound NameN-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135860775
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC NameN-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESCCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-]
InChIInChI=1S/C10H12N4O3/c1-2-17-7-11-10-12-14(16)9-6-4-3-5-8(9)13(10)15/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyQTPHGTXPZIVYIV-UHFFFAOYSA-N
XLogP-0.09
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135860775) is N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is CCOCNc1n[n+]([O-])c2ccccc2[n+]1[O-].
What is the InChIKey of N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is QTPHGTXPZIVYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-2-17-7-11-10-12-14(16)9-6-4-3-5-8(9)13(10)15/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 236.23 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135860775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).