6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole

C9H6BrF2N3O3 — CID 170969318

IUPAC6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole
SMILESCn1ncc2ccc(OC(F)(F)Br)c([N+](=O)[O-])c21
InChIInChI=1S/C9H6BrF2N3O3/c1-14-7-5(4-13-14)2-3-6(8(7)15(16)17)18-9(10,11)12/h2-4H,1H3
InChIKeyDFKNXWMWPYOXGG-UHFFFAOYSA-N
MW322.07 g/mol
LogP2.81
Rot. Bonds3

About 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole

6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole (PubChem CID 170969318) has the molecular formula C9H6BrF2N3O3 and a molecular weight of 322.07 g/mol. Its IUPAC name is 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole.

Molecular Properties

Compound Name6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole
PubChem CID170969318
Molecular FormulaC9H6BrF2N3O3
Molecular Weight322.07 g/mol
Exact Mass320.96
IUPAC Name6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole
SMILESCn1ncc2ccc(OC(F)(F)Br)c([N+](=O)[O-])c21
InChIInChI=1S/C9H6BrF2N3O3/c1-14-7-5(4-13-14)2-3-6(8(7)15(16)17)18-9(10,11)12/h2-4H,1H3
InChIKeyDFKNXWMWPYOXGG-UHFFFAOYSA-N
XLogP2.81
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.07
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,6-dimethyl-7-nitroindazole
CID 170964555
N,N,1-trimethyl-7-nitroindazol-6-amine
CID 170965039
6-ethenyl-1-methyl-7-nitroindazole
CID 137443537
1-methyl-6-nitroindazol-7-amine
CID 76846031
1-methyl-7-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indazole
CID 166074042
5-(bromomethyl)-1-methyl-7-nitroindazole
CID 177331285
6-fluoro-1,7-dimethylindazole
CID 83381543
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
N-(6-methoxy-1-methylindazol-7-yl)-N-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-3-sulfonamide
CID 170965180
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667
4-chloro-1-methyl-7-nitroindazole
CID 134096067
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole?
The IUPAC name of 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole (CID 170969318) is 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole.
What is the SMILES notation for 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole?
The canonical SMILES for 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole is Cn1ncc2ccc(OC(F)(F)Br)c([N+](=O)[O-])c21.
What is the InChIKey of 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole?
The InChIKey is DFKNXWMWPYOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N3O3/c1-14-7-5(4-13-14)2-3-6(8(7)15(16)17)18-9(10,11)12/h2-4H,1H3.
What are the key properties of 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole?
6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole has a molecular weight of 322.07 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole is sourced from PubChem (CID 170969318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).