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

C9H8F2N2O5 — CID 133098992

IUPAC2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
SMILESCOc1nc(CC(=O)O)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H8F2N2O5/c1-18-9-7(8(10)11)5(13(16)17)2-4(12-9)3-6(14)15/h2,8H,3H2,1H3,(H,14,15)
InChIKeyXALVPTFVZWTQSB-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.56
Rot. Bonds5

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

2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid (PubChem CID 133098992) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
PubChem CID133098992
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Name2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
SMILESCOc1nc(CC(=O)O)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H8F2N2O5/c1-18-9-7(8(10)11)5(13(16)17)2-4(12-9)3-6(14)15/h2,8H,3H2,1H3,(H,14,15)
InChIKeyXALVPTFVZWTQSB-UHFFFAOYSA-N
XLogP1.56
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
CID 133099947
2-[6-(difluoromethyl)-2-methoxy-4-nitro-3-pyridinyl]acetic acid
CID 133099793
2-[5-methoxy-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134670335
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
5-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carbonitrile
CID 134674457
[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]methanamine
CID 133100302
[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134682904
2-(difluoromethyl)-6-methoxy-5-nitropyridin-3-ol
CID 118843155
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
CID 134674036
[3-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]methanol
CID 133100033

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid (CID 133098992) is 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid is COc1nc(CC(=O)O)cc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid?
The InChIKey is XALVPTFVZWTQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-18-9-7(8(10)11)5(13(16)17)2-4(12-9)3-6(14)15/h2,8H,3H2,1H3,(H,14,15).
What are the key properties of 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid?
2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid has a molecular weight of 262.17 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid is sourced from PubChem (CID 133098992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).