2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid

C9H8F2N2O4 — CID 118823306

IUPAC2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid
SMILESCc1c([N+](=O)[O-])ncc(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H8F2N2O4/c1-4-7(8(10)11)5(2-6(14)15)3-12-9(4)13(16)17/h3,8H,2H2,1H3,(H,14,15)
InChIKeyYSNHULAYYHMHDG-UHFFFAOYSA-N
MW246.17 g/mol
LogP1.86
Rot. Bonds4

About 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid

2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid (PubChem CID 118823306) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid
PubChem CID118823306
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Name2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid
SMILESCc1c([N+](=O)[O-])ncc(CC(=O)O)c1C(F)F
InChIInChI=1S/C9H8F2N2O4/c1-4-7(8(10)11)5(2-6(14)15)3-12-9(4)13(16)17/h3,8H,2H2,1H3,(H,14,15)
InChIKeyYSNHULAYYHMHDG-UHFFFAOYSA-N
XLogP1.86
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid (CID 118823306) is 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid is Cc1c([N+](=O)[O-])ncc(CC(=O)O)c1C(F)F.
What is the InChIKey of 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid?
The InChIKey is YSNHULAYYHMHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-4-7(8(10)11)5(2-6(14)15)3-12-9(4)13(16)17/h3,8H,2H2,1H3,(H,14,15).
What are the key properties of 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid?
2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid has a molecular weight of 246.17 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetic acid is sourced from PubChem (CID 118823306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).