[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone

C13H7F3N2O3 — CID 118836250

IUPAC[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)8-4-3-6-10(18(20)21)11(8)12(19)9-5-1-2-7-17-9/h1-7H
InChIKeyNDGAPYFSDSUIHV-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.24
Rot. Bonds3

About [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone

[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone (PubChem CID 118836250) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
PubChem CID118836250
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)8-4-3-6-10(18(20)21)11(8)12(19)9-5-1-2-7-17-9/h1-7H
InChIKeyNDGAPYFSDSUIHV-UHFFFAOYSA-N
XLogP3.24
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.24
H-Bond Donors ≤ 50
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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Related Compounds

[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118830643
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
N-[2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 158004002
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
[4-hydroxy-3-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118853780
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
2-(4-fluorophenyl)-2-(3-nitro-2-pyridinyl)-1-pyridin-2-ylethanone
CID 18354656
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
N-(5-fluoro-2-nitrophenyl)pyridine-2-carboxamide
CID 110461612
2,6-bis(trifluoromethyl)benzoate
CID 6927052

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone (CID 118836250) is [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1c([N+](=O)[O-])cccc1C(F)(F)F.
What is the InChIKey of [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
The InChIKey is NDGAPYFSDSUIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)8-4-3-6-10(18(20)21)11(8)12(19)9-5-1-2-7-17-9/h1-7H.
What are the key properties of [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone has a molecular weight of 296.20 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 118836250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).