7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium

C10H12FN2+ — CID 177040376

IUPAC7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](C)N=C2C(F)=C1C
InChIInChI=1S/C10H12FN2/c1-6-4-8-5-13(3)12-10(8)9(11)7(6)2/h4-5,8H,1-3H3/q+1
InChIKeyDGGAILZLFDFDOB-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.89
Rot. Bonds

About 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium

7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium (PubChem CID 177040376) has the molecular formula C10H12FN2+ and a molecular weight of 179.22 g/mol. Its IUPAC name is 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium.

Molecular Properties

Compound Name7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium
PubChem CID177040376
Molecular FormulaC10H12FN2+
Molecular Weight179.22 g/mol
Exact Mass179.10
IUPAC Name7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium
SMILESCC1=CC2C=[N+](C)N=C2C(F)=C1C
InChIInChI=1S/C10H12FN2/c1-6-4-8-5-13(3)12-10(8)9(11)7(6)2/h4-5,8H,1-3H3/q+1
InChIKeyDGGAILZLFDFDOB-UHFFFAOYSA-N
XLogP1.89
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
The IUPAC name of 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium (CID 177040376) is 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium.
What is the SMILES notation for 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
The canonical SMILES for 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium is CC1=CC2C=[N+](C)N=C2C(F)=C1C.
What is the InChIKey of 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
The InChIKey is DGGAILZLFDFDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN2/c1-6-4-8-5-13(3)12-10(8)9(11)7(6)2/h4-5,8H,1-3H3/q+1.
What are the key properties of 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium has a molecular weight of 179.22 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium is sourced from PubChem (CID 177040376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).