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

C8H6F2N2O5 — CID 133102694

IUPAC2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])cc(C(F)F)[nH]c1=O
InChIInChI=1S/C8H6F2N2O5/c9-7(10)4-2-5(12(16)17)3(1-6(13)14)8(15)11-4/h2,7H,1H2,(H,11,15)(H,13,14)
InChIKeyNKHJYOCYIYILSU-UHFFFAOYSA-N
MW248.14 g/mol
LogP0.85
Rot. Bonds4

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

2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid (PubChem CID 133102694) has the molecular formula C8H6F2N2O5 and a molecular weight of 248.14 g/mol. Its IUPAC name is 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid
PubChem CID133102694
Molecular FormulaC8H6F2N2O5
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Name2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])cc(C(F)F)[nH]c1=O
InChIInChI=1S/C8H6F2N2O5/c9-7(10)4-2-5(12(16)17)3(1-6(13)14)8(15)11-4/h2,7H,1H2,(H,11,15)(H,13,14)
InChIKeyNKHJYOCYIYILSU-UHFFFAOYSA-N
XLogP0.85
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
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'}

Analyze 2-[6-(difluoromethyl)-4-nitro-2-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

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
2-[6-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 133101825
2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
CID 133103082
2-[6-(difluoromethyl)-5-fluoro-3-nitro-2-pyridinyl]acetic acid
CID 118803536
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
2-[6-(difluoromethyl)-2-methoxy-4-nitro-3-pyridinyl]acetic acid
CID 133099793
2-[5-chloro-6-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134685549
2-[4-(difluoromethyl)-6-iodo-2-nitro-3-pyridinyl]acetic acid
CID 118835338
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
2-(6-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 130883026
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
CID 134674999

Frequently Asked Questions

What is the IUPAC name of 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid (CID 133102694) is 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid is O=C(O)Cc1c([N+](=O)[O-])cc(C(F)F)[nH]c1=O.
What is the InChIKey of 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid?
The InChIKey is NKHJYOCYIYILSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O5/c9-7(10)4-2-5(12(16)17)3(1-6(13)14)8(15)11-4/h2,7H,1H2,(H,11,15)(H,13,14).
What are the key properties of 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid?
2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid has a molecular weight of 248.14 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid is sourced from PubChem (CID 133102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).