ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate

C17H14FN3O5 — CID 66766794

IUPACethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cnn2C)cc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14FN3O5/c1-3-25-17(22)12-8-14-10(9-19-20(14)2)6-16(12)26-15-5-4-11(21(23)24)7-13(15)18/h4-9H,3H2,1-2H3
InChIKeyREVDPJKCGIMABK-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.59
Rot. Bonds5

About ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate

ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate (PubChem CID 66766794) has the molecular formula C17H14FN3O5 and a molecular weight of 359.31 g/mol. Its IUPAC name is ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate
PubChem CID66766794
Molecular FormulaC17H14FN3O5
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Nameethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cnn2C)cc1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H14FN3O5/c1-3-25-17(22)12-8-14-10(9-19-20(14)2)6-16(12)26-15-5-4-11(21(23)24)7-13(15)18/h4-9H,3H2,1-2H3
InChIKeyREVDPJKCGIMABK-UHFFFAOYSA-N
XLogP3.59
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate?
The IUPAC name of ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate (CID 66766794) is ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate?
The canonical SMILES for ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate is CCOC(=O)c1cc2c(cnn2C)cc1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate?
The InChIKey is REVDPJKCGIMABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O5/c1-3-25-17(22)12-8-14-10(9-19-20(14)2)6-16(12)26-15-5-4-11(21(23)24)7-13(15)18/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate?
ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate has a molecular weight of 359.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluoro-4-nitrophenoxy)-1-methylindazole-6-carboxylate is sourced from PubChem (CID 66766794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).