7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole

C15H12FN3O4 — CID 166065966

IUPAC7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1cccc2cn[nH]c12
InChIInChI=1S/C15H12FN3O4/c1-22-13-5-11(16)12(19(20)21)6-14(13)23-8-10-4-2-3-9-7-17-18-15(9)10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyMUPCYAAATSAYAY-UHFFFAOYSA-N
MW317.28 g/mol
LogP3.20
Rot. Bonds5

About 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole

7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole (PubChem CID 166065966) has the molecular formula C15H12FN3O4 and a molecular weight of 317.28 g/mol. Its IUPAC name is 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole.

Molecular Properties

Compound Name7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole
PubChem CID166065966
Molecular FormulaC15H12FN3O4
Molecular Weight317.28 g/mol
Exact Mass317.08
IUPAC Name7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole
SMILESCOc1cc(F)c([N+](=O)[O-])cc1OCc1cccc2cn[nH]c12
InChIInChI=1S/C15H12FN3O4/c1-22-13-5-11(16)12(19(20)21)6-14(13)23-8-10-4-2-3-9-7-17-18-15(9)10/h2-7H,8H2,1H3,(H,17,18)
InChIKeyMUPCYAAATSAYAY-UHFFFAOYSA-N
XLogP3.20
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole?
The IUPAC name of 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole (CID 166065966) is 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole.
What is the SMILES notation for 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole?
The canonical SMILES for 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole is COc1cc(F)c([N+](=O)[O-])cc1OCc1cccc2cn[nH]c12.
What is the InChIKey of 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole?
The InChIKey is MUPCYAAATSAYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4/c1-22-13-5-11(16)12(19(20)21)6-14(13)23-8-10-4-2-3-9-7-17-18-15(9)10/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole?
7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole has a molecular weight of 317.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]-1H-indazole is sourced from PubChem (CID 166065966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).