[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone

C13H8F2N2O4 — CID 134627459

IUPAC[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C13H8F2N2O4/c14-13(15)21-11-7-9(1-2-10(11)17(19)20)12(18)8-3-5-16-6-4-8/h1-7,13H
InChIKeyMOMWUCBACPFHSU-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.82
Rot. Bonds5

About [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone

[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone (PubChem CID 134627459) has the molecular formula C13H8F2N2O4 and a molecular weight of 294.21 g/mol. Its IUPAC name is [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
PubChem CID134627459
Molecular FormulaC13H8F2N2O4
Molecular Weight294.21 g/mol
Exact Mass294.05
IUPAC Name[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccc([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C13H8F2N2O4/c14-13(15)21-11-7-9(1-2-10(11)17(19)20)12(18)8-3-5-16-6-4-8/h1-7,13H
InChIKeyMOMWUCBACPFHSU-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

[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
CID 134627642
[4-amino-3-(difluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627616
(4-iodo-3-nitrophenyl)-pyridin-4-ylmethanone
CID 134638324
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
[2-(difluoromethoxy)-6-nitrophenyl]-pyridin-3-ylmethanone
CID 134621166
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-fluoropyridine
CID 133429240
3-[3-(difluoromethoxy)-4-nitrophenoxy]-2-nitropyridine
CID 133424660
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
CID 7438334
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone?
The IUPAC name of [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone (CID 134627459) is [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone?
The canonical SMILES for [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1ccc([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone?
The InChIKey is MOMWUCBACPFHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4/c14-13(15)21-11-7-9(1-2-10(11)17(19)20)12(18)8-3-5-16-6-4-8/h1-7,13H.
What are the key properties of [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone?
[3-(difluoromethoxy)-4-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 [3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 134627459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).