2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium

C10H8N6 — CID 162778773

IUPAC2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
SMILESc1ccc2n[n+](Cc3nnn[n-]3)ccc2c1
InChIInChI=1S/C10H8N6/c1-2-4-9-8(3-1)5-6-16(13-9)7-10-11-14-15-12-10/h1-6H,7H2
InChIKeyMZRHYHPOYJXRHS-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.29
Rot. Bonds2

About 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium

2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium (PubChem CID 162778773) has the molecular formula C10H8N6 and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium.

Molecular Properties

Compound Name2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
PubChem CID162778773
Molecular FormulaC10H8N6
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
SMILESc1ccc2n[n+](Cc3nnn[n-]3)ccc2c1
InChIInChI=1S/C10H8N6/c1-2-4-9-8(3-1)5-6-16(13-9)7-10-11-14-15-12-10/h1-6H,7H2
InChIKeyMZRHYHPOYJXRHS-UHFFFAOYSA-N
XLogP-0.29
TPSA69.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium with MolForge

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Related Compounds

cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
4-cinnolin-2-ium-2-ylbutane-2-sulfonate
CID 151644958
2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
CID 175163505
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
CID 162778783
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
CID 156780707
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate
CID 154943795
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
cyclodeca[d]triazine
CID 68541333
CID 89210421
CID 89210421
1,2,3-benzotriazine;hydrazine
CID 67089361
2-(3-chloroprop-1-en-2-yl)quinoline
CID 54037499
cyclodeca[c]pyridazine
CID 68549169

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium?
The IUPAC name of 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium (CID 162778773) is 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium.
What is the SMILES notation for 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium?
The canonical SMILES for 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium is c1ccc2n[n+](Cc3nnn[n-]3)ccc2c1.
What is the InChIKey of 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium?
The InChIKey is MZRHYHPOYJXRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6/c1-2-4-9-8(3-1)5-6-16(13-9)7-10-11-14-15-12-10/h1-6H,7H2.
What are the key properties of 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium?
2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium has a molecular weight of 212.22 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium is sourced from PubChem (CID 162778773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).