2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid

C8H5BrF2N2O4 — CID 134675378

IUPAC2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(Br)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF2N2O4/c9-5-1-3(8(10)11)7(13(16)17)4(12-5)2-6(14)15/h1,8H,2H2,(H,14,15)
InChIKeyKUHIMPFJJCJQJW-UHFFFAOYSA-N
MW311.04 g/mol
LogP2.32
Rot. Bonds4

About 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid

2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid (PubChem CID 134675378) has the molecular formula C8H5BrF2N2O4 and a molecular weight of 311.04 g/mol. Its IUPAC name is 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
PubChem CID134675378
Molecular FormulaC8H5BrF2N2O4
Molecular Weight311.04 g/mol
Exact Mass309.94
IUPAC Name2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(Br)cc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF2N2O4/c9-5-1-3(8(10)11)7(13(16)17)4(12-5)2-6(14)15/h1,8H,2H2,(H,14,15)
InChIKeyKUHIMPFJJCJQJW-UHFFFAOYSA-N
XLogP2.32
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.04
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-[4-(difluoromethyl)-6-methyl-3-nitro-2-pyridinyl]acetic acid
CID 118839869
6-bromo-2-(bromomethyl)-4-(difluoromethyl)-3-nitropyridine
CID 130069737
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
CID 134674036
6-bromo-4-(difluoromethyl)-2-iodo-3-nitropyridine
CID 130110786
2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetic acid
CID 133100937
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
2-[4,6-dibromo-3-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118818465
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
[6-chloro-4-(difluoromethyl)-3-nitro-2-pyridinyl]methanol
CID 130074775
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 134663970
2-[6-(bromomethyl)-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetic acid
CID 130084993
2-[6-bromo-3-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134685323

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid?
The IUPAC name of 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid (CID 134675378) is 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid is O=C(O)Cc1nc(Br)cc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid?
The InChIKey is KUHIMPFJJCJQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O4/c9-5-1-3(8(10)11)7(13(16)17)4(12-5)2-6(14)15/h1,8H,2H2,(H,14,15).
What are the key properties of 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid?
2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid has a molecular weight of 311.04 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid is sourced from PubChem (CID 134675378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).