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

C8H5BrF2N2O4 — CID 118806238

IUPAC2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Br)cc([N+](=O)[O-])nc1C(F)F
InChIInChI=1S/C8H5BrF2N2O4/c9-4-2-5(13(16)17)12-7(8(10)11)3(4)1-6(14)15/h2,8H,1H2,(H,14,15)
InChIKeyBTQOHDXDLSQFFP-UHFFFAOYSA-N
MW311.04 g/mol
LogP2.32
Rot. Bonds4

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

2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid (PubChem CID 118806238) has the molecular formula C8H5BrF2N2O4 and a molecular weight of 311.04 g/mol. Its IUPAC name is 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid
PubChem CID118806238
Molecular FormulaC8H5BrF2N2O4
Molecular Weight311.04 g/mol
Exact Mass309.94
IUPAC Name2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1c(Br)cc([N+](=O)[O-])nc1C(F)F
InChIInChI=1S/C8H5BrF2N2O4/c9-4-2-5(13(16)17)12-7(8(10)11)3(4)1-6(14)15/h2,8H,1H2,(H,14,15)
InChIKeyBTQOHDXDLSQFFP-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(difluoromethyl)-6-nitropyridin-3-amine
CID 130101830
methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate
CID 133101527
2-[4-(difluoromethyl)-6-nitro-2-pyridinyl]acetic acid
CID 118829209
2-(difluoromethyl)-4-methyl-6-nitropyridine-3-carboxylic acid
CID 118820433
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
CID 133099947
2-(difluoromethyl)-3-hydroxy-6-nitropyridine-4-carboxylic acid
CID 118831588
2-[5-chloro-6-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134685549
3-bromo-2-(difluoromethyl)-4-iodo-6-nitropyridine
CID 130110794
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
CID 134674999
[6-bromo-2-(difluoromethyl)-4-nitro-3-pyridinyl]methanol
CID 130069861
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
CID 134674036

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid (CID 118806238) is 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid is O=C(O)Cc1c(Br)cc([N+](=O)[O-])nc1C(F)F.
What is the InChIKey of 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid?
The InChIKey is BTQOHDXDLSQFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N2O4/c9-4-2-5(13(16)17)12-7(8(10)11)3(4)1-6(14)15/h2,8H,1H2,(H,14,15).
What are the key properties of 2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid?
2-[4-bromo-2-(difluoromethyl)-6-nitro-3-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-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid is sourced from PubChem (CID 118806238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).