1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C13H8F2N2O4 — CID 18077402

IUPAC1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2O4/c14-9-4-3-8(6-10(9)15)11(18)7-21-12-2-1-5-16-13(12)17(19)20/h1-6H,7H2
InChIKeyIPBPGRQJALGABG-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.53
Rot. Bonds5

About 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 18077402) has the molecular formula C13H8F2N2O4 and a molecular weight of 294.21 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID18077402
Molecular FormulaC13H8F2N2O4
Molecular Weight294.21 g/mol
Exact Mass294.05
IUPAC Name1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2O4/c14-9-4-3-8(6-10(9)15)11(18)7-21-12-2-1-5-16-13(12)17(19)20/h1-6H,7H2
InChIKeyIPBPGRQJALGABG-UHFFFAOYSA-N
XLogP2.53
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 8649040
4-fluoro-3-[(2-nitro-3-pyridinyl)oxymethyl]benzoic acid
CID 107451989
N-(4-fluoro-3-nitrophenyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 4840036
N-[4-[2-[(2-nitro-3-pyridinyl)oxy]acetyl]phenyl]propanamide
CID 16959114
N-[(2-fluorophenyl)methyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8650969
2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
CID 103073721
N-(2-hydroxyethyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 43509914
2-(2-fluorophenoxy)-1-(3-nitrophenyl)ethanone
CID 43232239
4-[(2-nitro-3-pyridinyl)oxymethyl]benzamide
CID 27351276
2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 18077402) is 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1[N+](=O)[O-])c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is IPBPGRQJALGABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4/c14-9-4-3-8(6-10(9)15)11(18)7-21-12-2-1-5-16-13(12)17(19)20/h1-6H,7H2.
What are the key properties of 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 294.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 18077402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).