ethyl 6-fluoro-4-nitroindazole-1-carboxylate

C10H8FN3O4 — CID 58093497

IUPACethyl 6-fluoro-4-nitroindazole-1-carboxylate
SMILESCCOC(=O)n1ncc2c([N+](=O)[O-])cc(F)cc21
InChIInChI=1S/C10H8FN3O4/c1-2-18-10(15)13-8-3-6(11)4-9(14(16)17)7(8)5-12-13/h3-5H,2H2,1H3
InChIKeyKORXNFGGBCDQOM-UHFFFAOYSA-N
MW253.19 g/mol
LogP2.09
Rot. Bonds2

About ethyl 6-fluoro-4-nitroindazole-1-carboxylate

ethyl 6-fluoro-4-nitroindazole-1-carboxylate (PubChem CID 58093497) has the molecular formula C10H8FN3O4 and a molecular weight of 253.19 g/mol. Its IUPAC name is ethyl 6-fluoro-4-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-nitroindazole-1-carboxylate
PubChem CID58093497
Molecular FormulaC10H8FN3O4
Molecular Weight253.19 g/mol
Exact Mass253.05
IUPAC Nameethyl 6-fluoro-4-nitroindazole-1-carboxylate
SMILESCCOC(=O)n1ncc2c([N+](=O)[O-])cc(F)cc21
InChIInChI=1S/C10H8FN3O4/c1-2-18-10(15)13-8-3-6(11)4-9(14(16)17)7(8)5-12-13/h3-5H,2H2,1H3
InChIKeyKORXNFGGBCDQOM-UHFFFAOYSA-N
XLogP2.09
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-nitroindazole-1-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-nitroindazole-1-carboxylate (CID 58093497) is ethyl 6-fluoro-4-nitroindazole-1-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-nitroindazole-1-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-nitroindazole-1-carboxylate is CCOC(=O)n1ncc2c([N+](=O)[O-])cc(F)cc21.
What is the InChIKey of ethyl 6-fluoro-4-nitroindazole-1-carboxylate?
The InChIKey is KORXNFGGBCDQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O4/c1-2-18-10(15)13-8-3-6(11)4-9(14(16)17)7(8)5-12-13/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-fluoro-4-nitroindazole-1-carboxylate?
ethyl 6-fluoro-4-nitroindazole-1-carboxylate has a molecular weight of 253.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-nitroindazole-1-carboxylate is sourced from PubChem (CID 58093497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).