2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid

C9H8ClF2NO3 — CID 118821536

IUPAC2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)F)c(CCl)[nH]c1=O
InChIInChI=1S/C9H8ClF2NO3/c10-3-6-5(8(11)12)1-4(2-7(14)15)9(16)13-6/h1,8H,2-3H2,(H,13,16)(H,14,15)
InChIKeyDZYSZYRYQVVTKP-UHFFFAOYSA-N
MW251.62 g/mol
LogP1.68
Rot. Bonds4

About 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid

2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 118821536) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID118821536
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Name2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(F)F)c(CCl)[nH]c1=O
InChIInChI=1S/C9H8ClF2NO3/c10-3-6-5(8(11)12)1-4(2-7(14)15)9(16)13-6/h1,8H,2-3H2,(H,13,16)(H,14,15)
InChIKeyDZYSZYRYQVVTKP-UHFFFAOYSA-N
XLogP1.68
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-2-one
CID 130104754
ethyl 2-[5-(chloromethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetate
CID 133101822
6-chloro-3-(chloromethyl)-5-(difluoromethyl)-1H-pyridin-2-one
CID 118996890
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 130072773
2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118807000
2-[4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118806945
2-(chloromethyl)-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylic acid
CID 118825861
2-[4-(difluoromethyl)-5-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 118801213
6-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 130085050
6-(chloromethyl)-4-(difluoromethyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 118849612
2-[3-amino-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 133093438
2-[6-(chloromethyl)-2-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 118854250

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid (CID 118821536) is 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1cc(C(F)F)c(CCl)[nH]c1=O.
What is the InChIKey of 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is DZYSZYRYQVVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c10-3-6-5(8(11)12)1-4(2-7(14)15)9(16)13-6/h1,8H,2-3H2,(H,13,16)(H,14,15).
What are the key properties of 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid?
2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 251.62 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 118821536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).