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

C13H7F3N2O3 — CID 118830643

IUPAC[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc([N+](=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)10-5-4-8(18(20)21)7-9(10)12(19)11-3-1-2-6-17-11/h1-7H
InChIKeyRDBKGRKEQLZRTG-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.24
Rot. Bonds3

About [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone

[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone (PubChem CID 118830643) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
PubChem CID118830643
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cc([N+](=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)10-5-4-8(18(20)21)7-9(10)12(19)11-3-1-2-6-17-11/h1-7H
InChIKeyRDBKGRKEQLZRTG-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

(2-methyl-5-nitrophenyl)-pyridin-2-ylmethanone
CID 118813911
(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
CID 118836157
[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118836250
[4-hydroxy-3-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118853780
2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine
CID 171060897
pyridin-2-yl-[7-(trifluoromethyl)quinolin-4-yl]methanone
CID 125474108
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
CID 24527323
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
(E)-1-(2-hydroxy-5-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 6305667
(Z)-1-(2-hydroxy-5-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92965064
2-fluoro-N-(2-fluorobenzoyl)-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 18543617
(2-amino-5-hydroxyphenyl)-pyridin-2-ylmethanone
CID 118808080

Frequently Asked Questions

What is the IUPAC name of [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone (CID 118830643) is [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cc([N+](=O)[O-])ccc1C(F)(F)F.
What is the InChIKey of [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
The InChIKey is RDBKGRKEQLZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)10-5-4-8(18(20)21)7-9(10)12(19)11-3-1-2-6-17-11/h1-7H.
What are the key properties of [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone?
[5-nitro-2-(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 [5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 118830643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).