6-fluoro-5-isocyano-1H-indazole

C8H4FN3 — CID 59148125

IUPAC6-fluoro-5-isocyano-1H-indazole
SMILES[C-]#[N+]c1cc2cn[nH]c2cc1F
InChIInChI=1S/C8H4FN3/c1-10-8-2-5-4-11-12-7(5)3-6(8)9/h2-4H,(H,11,12)
InChIKeyWQPOSKCWVJSALF-UHFFFAOYSA-N
MW161.14 g/mol
LogP2.25
Rot. Bonds

About 6-fluoro-5-isocyano-1H-indazole

6-fluoro-5-isocyano-1H-indazole (PubChem CID 59148125) has the molecular formula C8H4FN3 and a molecular weight of 161.14 g/mol. Its IUPAC name is 6-fluoro-5-isocyano-1H-indazole.

Molecular Properties

Compound Name6-fluoro-5-isocyano-1H-indazole
PubChem CID59148125
Molecular FormulaC8H4FN3
Molecular Weight161.14 g/mol
Exact Mass161.04
IUPAC Name6-fluoro-5-isocyano-1H-indazole
SMILES[C-]#[N+]c1cc2cn[nH]c2cc1F
InChIInChI=1S/C8H4FN3/c1-10-8-2-5-4-11-12-7(5)3-6(8)9/h2-4H,(H,11,12)
InChIKeyWQPOSKCWVJSALF-UHFFFAOYSA-N
XLogP2.25
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.14
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-isocyano-1H-indazole?
The IUPAC name of 6-fluoro-5-isocyano-1H-indazole (CID 59148125) is 6-fluoro-5-isocyano-1H-indazole.
What is the SMILES notation for 6-fluoro-5-isocyano-1H-indazole?
The canonical SMILES for 6-fluoro-5-isocyano-1H-indazole is [C-]#[N+]c1cc2cn[nH]c2cc1F.
What is the InChIKey of 6-fluoro-5-isocyano-1H-indazole?
The InChIKey is WQPOSKCWVJSALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3/c1-10-8-2-5-4-11-12-7(5)3-6(8)9/h2-4H,(H,11,12).
What are the key properties of 6-fluoro-5-isocyano-1H-indazole?
6-fluoro-5-isocyano-1H-indazole has a molecular weight of 161.14 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-isocyano-1H-indazole is sourced from PubChem (CID 59148125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).