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

C9H8BrF2NO3 — CID 130085027

IUPAC2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(CBr)cc(=O)[nH]c1C(F)F
InChIInChI=1S/C9H8BrF2NO3/c10-3-4-1-6(14)13-8(9(11)12)5(4)2-7(15)16/h1,9H,2-3H2,(H,13,14)(H,15,16)
InChIKeyBSZVWBBJPGRPDC-UHFFFAOYSA-N
MW296.07 g/mol
LogP1.83
Rot. Bonds4

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

2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 130085027) has the molecular formula C9H8BrF2NO3 and a molecular weight of 296.07 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID130085027
Molecular FormulaC9H8BrF2NO3
Molecular Weight296.07 g/mol
Exact Mass294.97
IUPAC Name2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c(CBr)cc(=O)[nH]c1C(F)F
InChIInChI=1S/C9H8BrF2NO3/c10-3-4-1-6(14)13-8(9(11)12)5(4)2-7(15)16/h1,9H,2-3H2,(H,13,14)(H,15,16)
InChIKeyBSZVWBBJPGRPDC-UHFFFAOYSA-N
XLogP1.83
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.07
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(bromomethyl)-6-(difluoromethyl)-4-iodo-1H-pyridin-2-one
CID 130082637
2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
CID 133102873
6-(difluoromethyl)-4-fluoro-5-(hydroxymethyl)-1H-pyridin-2-one
CID 118854377
4-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-1H-pyridin-2-one
CID 130100139
6-(difluoromethyl)-4-(hydroxymethyl)-5-iodo-1H-pyridin-2-one
CID 118803664
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 118821305
2-[6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridin-2-yl]acetic acid
CID 118831564
2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
CID 133103082
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetic acid
CID 130072773
2-[4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118806945
2-[4-(difluoromethyl)-6-iodo-2-oxo-1H-pyridin-3-yl]acetic acid
CID 118807000
3-[4-(carboxymethyl)-5-(difluoromethyl)-1H-pyrrol-3-yl]propanoic acid
CID 15200635

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid (CID 130085027) is 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c(CBr)cc(=O)[nH]c1C(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is BSZVWBBJPGRPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO3/c10-3-4-1-6(14)13-8(9(11)12)5(4)2-7(15)16/h1,9H,2-3H2,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid?
2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 296.07 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 130085027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).