1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium

C14H16N2O — CID 155908488

IUPAC1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium
SMILESCC1=[N+]([O-])C(C)Cn2c1cc1cc(C)ccc12
InChIInChI=1S/C14H16N2O/c1-9-4-5-13-12(6-9)7-14-11(3)16(17)10(2)8-15(13)14/h4-7,10H,8H2,1-3H3
InChIKeyNVZUGNJQQLUAMA-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.67
Rot. Bonds

About 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium

1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium (PubChem CID 155908488) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium.

Molecular Properties

Compound Name1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium
PubChem CID155908488
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium
SMILESCC1=[N+]([O-])C(C)Cn2c1cc1cc(C)ccc12
InChIInChI=1S/C14H16N2O/c1-9-4-5-13-12(6-9)7-14-11(3)16(17)10(2)8-15(13)14/h4-7,10H,8H2,1-3H3
InChIKeyNVZUGNJQQLUAMA-UHFFFAOYSA-N
XLogP2.67
TPSA31.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium?
The IUPAC name of 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium (CID 155908488) is 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium.
What is the SMILES notation for 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium?
The canonical SMILES for 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium is CC1=[N+]([O-])C(C)Cn2c1cc1cc(C)ccc12.
What is the InChIKey of 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium?
The InChIKey is NVZUGNJQQLUAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-4-5-13-12(6-9)7-14-11(3)16(17)10(2)8-15(13)14/h4-7,10H,8H2,1-3H3.
What are the key properties of 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium?
1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium has a molecular weight of 228.30 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethyl-2-oxido-3,4-dihydropyrazino[1,2-a]indol-2-ium is sourced from PubChem (CID 155908488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).