[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone

C13H8F2N2O4 — CID 134627642

IUPAC[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1cc(OC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N2O4/c14-13(15)21-9-1-2-11(17(19)20)10(7-9)12(18)8-3-5-16-6-4-8/h1-7,13H
InChIKeyLUFWQMRGCIJYRM-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.82
Rot. Bonds5

About [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone

[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone (PubChem CID 134627642) has the molecular formula C13H8F2N2O4 and a molecular weight of 294.21 g/mol. Its IUPAC name is [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
PubChem CID134627642
Molecular FormulaC13H8F2N2O4
Molecular Weight294.21 g/mol
Exact Mass294.05
IUPAC Name[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1cc(OC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N2O4/c14-13(15)21-9-1-2-11(17(19)20)10(7-9)12(18)8-3-5-16-6-4-8/h1-7,13H
InChIKeyLUFWQMRGCIJYRM-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

[2-amino-5-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627389
[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
CID 134627459
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
[4-amino-3-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627616
4-(difluoromethoxy)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696939
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
(4-iodo-3-nitrophenyl)-pyridin-4-ylmethanone
CID 134638324
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone?
The IUPAC name of [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone (CID 134627642) is [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1cc(OC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone?
The InChIKey is LUFWQMRGCIJYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4/c14-13(15)21-9-1-2-11(17(19)20)10(7-9)12(18)8-3-5-16-6-4-8/h1-7,13H.
What are the key properties of [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone?
[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone has a molecular weight of 294.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 134627642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).