2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid

C9H7BrF3NO4 — CID 118821305

IUPAC2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(OC(F)(F)F)cc(=O)[nH]c1CBr
InChIInChI=1S/C9H7BrF3NO4/c10-3-5-4(1-8(16)17)6(2-7(15)14-5)18-9(11,12)13/h2H,1,3H2,(H,14,15)(H,16,17)
InChIKeyDRSQXRLCWQANQU-UHFFFAOYSA-N
MW330.06 g/mol
LogP1.80
Rot. Bonds4

About 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid

2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid (PubChem CID 118821305) has the molecular formula C9H7BrF3NO4 and a molecular weight of 330.06 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
PubChem CID118821305
Molecular FormulaC9H7BrF3NO4
Molecular Weight330.06 g/mol
Exact Mass328.95
IUPAC Name2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(OC(F)(F)F)cc(=O)[nH]c1CBr
InChIInChI=1S/C9H7BrF3NO4/c10-3-5-4(1-8(16)17)6(2-7(15)14-5)18-9(11,12)13/h2H,1,3H2,(H,14,15)(H,16,17)
InChIKeyDRSQXRLCWQANQU-UHFFFAOYSA-N
XLogP1.80
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 134667110
6-(bromomethyl)-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 118804544
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
methyl 2-[3-methyl-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134658759
2-[3-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134673140
2-[2-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134661419
2-[3-(aminomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 134681343
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-[2-amino-6-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 119003450
2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
CID 130085027
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid (CID 118821305) is 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c(OC(F)(F)F)cc(=O)[nH]c1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
The InChIKey is DRSQXRLCWQANQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO4/c10-3-5-4(1-8(16)17)6(2-7(15)14-5)18-9(11,12)13/h2H,1,3H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid?
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid has a molecular weight of 330.06 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 118821305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).