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

C12H18FN2+ — CID 177040375

IUPACethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium
SMILESCC.CC1=CC2C=[N+](C)N=C2C(F)=C1C
InChIInChI=1S/C10H12FN2.C2H6/c1-6-4-8-5-13(3)12-10(8)9(11)7(6)2;1-2/h4-5,8H,1-3H3;1-2H3/q+1;
InChIKeyGDUCBBSUHXRPBX-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.91
Rot. Bonds

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

ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium (PubChem CID 177040375) has the molecular formula C12H18FN2+ and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium.

Molecular Properties

Compound Nameethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium
PubChem CID177040375
Molecular FormulaC12H18FN2+
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium
SMILESCC.CC1=CC2C=[N+](C)N=C2C(F)=C1C
InChIInChI=1S/C10H12FN2.C2H6/c1-6-4-8-5-13(3)12-10(8)9(11)7(6)2;1-2/h4-5,8H,1-3H3;1-2H3/q+1;
InChIKeyGDUCBBSUHXRPBX-UHFFFAOYSA-N
XLogP2.91
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
The IUPAC name of ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium (CID 177040375) is ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium.
What is the SMILES notation for ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
The canonical SMILES for ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium is CC.CC1=CC2C=[N+](C)N=C2C(F)=C1C.
What is the InChIKey of ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
The InChIKey is GDUCBBSUHXRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN2.C2H6/c1-6-4-8-5-13(3)12-10(8)9(11)7(6)2;1-2/h4-5,8H,1-3H3;1-2H3/q+1;.
What are the key properties of ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium?
ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium has a molecular weight of 209.29 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-fluoro-2,5,6-trimethyl-3aH-indazol-2-ium is sourced from PubChem (CID 177040375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).