2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane

C11H19N3 — CID 91199534

IUPAC2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane
SMILESCC.CN1C=[N+](C)[N-]C2=CCCC=C21
InChIInChI=1S/C9H13N3.C2H6/c1-11-7-12(2)10-8-5-3-4-6-9(8)11;1-2/h5-7H,3-4H2,1-2H3;1-2H3
InChIKeyLTNJJAJNBDPZOY-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.48
Rot. Bonds

About 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane

2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane (PubChem CID 91199534) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane.

Molecular Properties

Compound Name2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane
PubChem CID91199534
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane
SMILESCC.CN1C=[N+](C)[N-]C2=CCCC=C21
InChIInChI=1S/C9H13N3.C2H6/c1-11-7-12(2)10-8-5-3-4-6-9(8)11;1-2/h5-7H,3-4H2,1-2H3;1-2H3
InChIKeyLTNJJAJNBDPZOY-UHFFFAOYSA-N
XLogP2.48
TPSA20.35 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[6-(Dimethylamino)cyclohexa-1,5-dien-1-yl]-[methyl(methylidene)azaniumyl]azanide;ethane
CID 91124842
Ethane;1-methyl-5,6-dihydrobenzimidazole
CID 142804358
1-Methyl-5,6-dihydrobenzimidazole
CID 142804359
[6-(Dimethylamino)cyclohexa-1,5-dien-1-yl]-[methyl(methylidene)azaniumyl]azanide
CID 91124843
2,4-Dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide
CID 136593559

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane?
The IUPAC name of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane (CID 91199534) is 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane.
What is the SMILES notation for 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane?
The canonical SMILES for 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane is CC.CN1C=[N+](C)[N-]C2=CCCC=C21.
What is the InChIKey of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane?
The InChIKey is LTNJJAJNBDPZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3.C2H6/c1-11-7-12(2)10-8-5-3-4-6-9(8)11;1-2/h5-7H,3-4H2,1-2H3;1-2H3.
What are the key properties of 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane?
2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane has a molecular weight of 193.29 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6,7-dihydro-1,2,4-benzotriazin-2-ium-1-ide;ethane is sourced from PubChem (CID 91199534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).