2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid

C8H5ClF2N2O4 — CID 134674999

IUPAC2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1Cl
InChIInChI=1S/C8H5ClF2N2O4/c9-7-3(2-5(14)15)1-4(13(16)17)6(12-7)8(10)11/h1,8H,2H2,(H,14,15)
InChIKeyBOOWXGNIFLXALA-UHFFFAOYSA-N
MW266.59 g/mol
LogP2.21
Rot. Bonds4

About 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid

2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid (PubChem CID 134674999) has the molecular formula C8H5ClF2N2O4 and a molecular weight of 266.59 g/mol. Its IUPAC name is 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
PubChem CID134674999
Molecular FormulaC8H5ClF2N2O4
Molecular Weight266.59 g/mol
Exact Mass265.99
IUPAC Name2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1Cl
InChIInChI=1S/C8H5ClF2N2O4/c9-7-3(2-5(14)15)1-4(13(16)17)6(12-7)8(10)11/h1,8H,2H2,(H,14,15)
InChIKeyBOOWXGNIFLXALA-UHFFFAOYSA-N
XLogP2.21
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetonitrile
CID 130074768
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
2-[5-chloro-6-(difluoromethyl)-3-nitro-2-pyridinyl]acetic acid
CID 134685549
5-(chloromethyl)-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130081475
2-[6-(difluoromethyl)-5-fluoro-3-nitro-2-pyridinyl]acetic acid
CID 118803536
2-[6-amino-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetic acid
CID 134663970
2-(chloromethyl)-6-(difluoromethyl)-5-nitropyridin-3-ol
CID 118832842
2-[6-chloro-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetic acid
CID 119004828
2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid
CID 118806238
2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetic acid
CID 118843110
6-(difluoromethyl)-5-nitro-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 118854491
2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
CID 133098992

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid (CID 134674999) is 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid is O=C(O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1Cl.
What is the InChIKey of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid?
The InChIKey is BOOWXGNIFLXALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N2O4/c9-7-3(2-5(14)15)1-4(13(16)17)6(12-7)8(10)11/h1,8H,2H2,(H,14,15).
What are the key properties of 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid?
2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid has a molecular weight of 266.59 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetic acid is sourced from PubChem (CID 134674999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).