7-fluoro-2,4-dimethyl-3aH-indazol-2-ium

C9H10FN2+ — CID 153468107

IUPAC7-fluoro-2,4-dimethyl-3aH-indazol-2-ium
SMILESCC1=CC=C(F)C2=N[N+](C)=CC12
InChIInChI=1S/C9H10FN2/c1-6-3-4-8(10)9-7(6)5-12(2)11-9/h3-5,7H,1-2H3/q+1
InChIKeyXYLIIKYACNXDOF-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.50
Rot. Bonds

About 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium

7-fluoro-2,4-dimethyl-3aH-indazol-2-ium (PubChem CID 153468107) has the molecular formula C9H10FN2+ and a molecular weight of 165.19 g/mol. Its IUPAC name is 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium.

Molecular Properties

Compound Name7-fluoro-2,4-dimethyl-3aH-indazol-2-ium
PubChem CID153468107
Molecular FormulaC9H10FN2+
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name7-fluoro-2,4-dimethyl-3aH-indazol-2-ium
SMILESCC1=CC=C(F)C2=N[N+](C)=CC12
InChIInChI=1S/C9H10FN2/c1-6-3-4-8(10)9-7(6)5-12(2)11-9/h3-5,7H,1-2H3/q+1
InChIKeyXYLIIKYACNXDOF-UHFFFAOYSA-N
XLogP1.50
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.50
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-2,4-dimethyl-3aH-indazol-2-ium?
The IUPAC name of 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium (CID 153468107) is 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium.
What is the SMILES notation for 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium?
The canonical SMILES for 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium is CC1=CC=C(F)C2=N[N+](C)=CC12.
What is the InChIKey of 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium?
The InChIKey is XYLIIKYACNXDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN2/c1-6-3-4-8(10)9-7(6)5-12(2)11-9/h3-5,7H,1-2H3/q+1.
What are the key properties of 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium?
7-fluoro-2,4-dimethyl-3aH-indazol-2-ium has a molecular weight of 165.19 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,4-dimethyl-3aH-indazol-2-ium is sourced from PubChem (CID 153468107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).