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

C11H16FN2+ — CID 177040390

IUPACethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium
SMILESCC.CC1=CC2C=[N+](C)N=C2C(F)=C1
InChIInChI=1S/C9H10FN2.C2H6/c1-6-3-7-5-12(2)11-9(7)8(10)4-6;1-2/h3-5,7H,1-2H3;1-2H3/q+1;
InChIKeyYORIWRZIUHGPNE-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.52
Rot. Bonds

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

ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium (PubChem CID 177040390) has the molecular formula C11H16FN2+ and a molecular weight of 195.26 g/mol. Its IUPAC name is ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium.

Molecular Properties

Compound Nameethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium
PubChem CID177040390
Molecular FormulaC11H16FN2+
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium
SMILESCC.CC1=CC2C=[N+](C)N=C2C(F)=C1
InChIInChI=1S/C9H10FN2.C2H6/c1-6-3-7-5-12(2)11-9(7)8(10)4-6;1-2/h3-5,7H,1-2H3;1-2H3/q+1;
InChIKeyYORIWRZIUHGPNE-UHFFFAOYSA-N
XLogP2.52
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.52
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 ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium?
The IUPAC name of ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium (CID 177040390) is ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium.
What is the SMILES notation for ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium?
The canonical SMILES for ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium is CC.CC1=CC2C=[N+](C)N=C2C(F)=C1.
What is the InChIKey of ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium?
The InChIKey is YORIWRZIUHGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN2.C2H6/c1-6-3-7-5-12(2)11-9(7)8(10)4-6;1-2/h3-5,7H,1-2H3;1-2H3/q+1;.
What are the key properties of ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium?
ethane;7-fluoro-2,5-dimethyl-3aH-indazol-2-ium has a molecular weight of 195.26 g/mol, XLogP of 2.52, 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-dimethyl-3aH-indazol-2-ium is sourced from PubChem (CID 177040390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).