5-fluoro-3-isocyanato-1-methylindazole

C9H6FN3O — CID 83915484

IUPAC5-fluoro-3-isocyanato-1-methylindazole
SMILESCn1nc(N=C=O)c2cc(F)ccc21
InChIInChI=1S/C9H6FN3O/c1-13-8-3-2-6(10)4-7(8)9(12-13)11-5-14/h2-4H,1H3
InChIKeyOBDVGQRCNCHCEM-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.68
Rot. Bonds1

About 5-fluoro-3-isocyanato-1-methylindazole

5-fluoro-3-isocyanato-1-methylindazole (PubChem CID 83915484) has the molecular formula C9H6FN3O and a molecular weight of 191.16 g/mol. Its IUPAC name is 5-fluoro-3-isocyanato-1-methylindazole.

Molecular Properties

Compound Name5-fluoro-3-isocyanato-1-methylindazole
PubChem CID83915484
Molecular FormulaC9H6FN3O
Molecular Weight191.16 g/mol
Exact Mass191.05
IUPAC Name5-fluoro-3-isocyanato-1-methylindazole
SMILESCn1nc(N=C=O)c2cc(F)ccc21
InChIInChI=1S/C9H6FN3O/c1-13-8-3-2-6(10)4-7(8)9(12-13)11-5-14/h2-4H,1H3
InChIKeyOBDVGQRCNCHCEM-UHFFFAOYSA-N
XLogP1.68
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-isocyanato-1,2-dimethylindole
CID 83916312
5-fluoro-1-methyl-3-propan-2-ylindazole
CID 118489326
(5-fluoro-1-methylindazol-3-yl)methanamine
CID 82600067
5-fluoro-1-methyl-3-(methylsulfonylmethyl)indazole
CID 123278139
4-chloro-3-isocyanato-1-methylindazole
CID 83916610
6-fluoro-1,3-dimethylindazole
CID 59514053
6-fluoro-4-isocyanato-2-methylquinoline
CID 83916184
6-fluoro-1-methylindazol-3-amine
CID 15239650
5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole
CID 83917255
2-N-(5-fluoro-1-methylindazol-3-yl)propane-1,2-diamine
CID 83838712
5-fluoro-3-methylsulfanyl-1-(oxetan-3-yl)indazole
CID 134224743
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide
CID 75769165

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-isocyanato-1-methylindazole?
The IUPAC name of 5-fluoro-3-isocyanato-1-methylindazole (CID 83915484) is 5-fluoro-3-isocyanato-1-methylindazole.
What is the SMILES notation for 5-fluoro-3-isocyanato-1-methylindazole?
The canonical SMILES for 5-fluoro-3-isocyanato-1-methylindazole is Cn1nc(N=C=O)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-3-isocyanato-1-methylindazole?
The InChIKey is OBDVGQRCNCHCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O/c1-13-8-3-2-6(10)4-7(8)9(12-13)11-5-14/h2-4H,1H3.
What are the key properties of 5-fluoro-3-isocyanato-1-methylindazole?
5-fluoro-3-isocyanato-1-methylindazole has a molecular weight of 191.16 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-isocyanato-1-methylindazole is sourced from PubChem (CID 83915484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).