ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate

C12H11BrFN3O4 — CID 171544961

IUPACethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1ncc2cc(Br)c(F)c([N+](=O)[O-])c21
InChIInChI=1S/C12H11BrFN3O4/c1-3-21-12(18)6(2)16-10-7(5-15-16)4-8(13)9(14)11(10)17(19)20/h4-6H,3H2,1-2H3/t6-/m1/s1
InChIKeyYXDALUAOMZLOIP-ZCFIWIBFSA-N
MW360.14 g/mol
LogP2.97
Rot. Bonds4

About ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate

ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate (PubChem CID 171544961) has the molecular formula C12H11BrFN3O4 and a molecular weight of 360.14 g/mol. Its IUPAC name is ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate
PubChem CID171544961
Molecular FormulaC12H11BrFN3O4
Molecular Weight360.14 g/mol
Exact Mass358.99
IUPAC Nameethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate
SMILESCCOC(=O)[C@@H](C)n1ncc2cc(Br)c(F)c([N+](=O)[O-])c21
InChIInChI=1S/C12H11BrFN3O4/c1-3-21-12(18)6(2)16-10-7(5-15-16)4-8(13)9(14)11(10)17(19)20/h4-6H,3H2,1-2H3/t6-/m1/s1
InChIKeyYXDALUAOMZLOIP-ZCFIWIBFSA-N
XLogP2.97
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 52.97
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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Related Compounds

ethyl 2-fluoro-2-(6-nitroindazol-1-yl)acetate
CID 81296546
ethyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163434
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379
ethyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-fluoroacetate
CID 103098310
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539255
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539034
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate?
The IUPAC name of ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate (CID 171544961) is ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate?
The canonical SMILES for ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate is CCOC(=O)[C@@H](C)n1ncc2cc(Br)c(F)c([N+](=O)[O-])c21.
What is the InChIKey of ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate?
The InChIKey is YXDALUAOMZLOIP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H11BrFN3O4/c1-3-21-12(18)6(2)16-10-7(5-15-16)4-8(13)9(14)11(10)17(19)20/h4-6H,3H2,1-2H3/t6-/m1/s1.
What are the key properties of ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate?
ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate has a molecular weight of 360.14 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(5-bromo-6-fluoro-7-nitroindazol-1-yl)propanoate is sourced from PubChem (CID 171544961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).