[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone

C13H8F2N2O3 — CID 134621605

IUPAC[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1cccc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N2O3/c14-13(15)10-5-1-4-9(11(10)17(19)20)12(18)8-3-2-6-16-7-8/h1-7,13H
InChIKeyLSGLBIYSDNBRHZ-UHFFFAOYSA-N
MW278.21 g/mol
LogP3.16
Rot. Bonds4

About [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone

[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone (PubChem CID 134621605) has the molecular formula C13H8F2N2O3 and a molecular weight of 278.21 g/mol. Its IUPAC name is [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone
PubChem CID134621605
Molecular FormulaC13H8F2N2O3
Molecular Weight278.21 g/mol
Exact Mass278.05
IUPAC Name[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)c1cccc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N2O3/c14-13(15)10-5-1-4-9(11(10)17(19)20)12(18)8-3-2-6-16-7-8/h1-7,13H
InChIKeyLSGLBIYSDNBRHZ-UHFFFAOYSA-N
XLogP3.16
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone (CID 134621605) is [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone is O=C(c1cccnc1)c1cccc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone?
The InChIKey is LSGLBIYSDNBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O3/c14-13(15)10-5-1-4-9(11(10)17(19)20)12(18)8-3-2-6-16-7-8/h1-7,13H.
What are the key properties of [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone?
[3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone has a molecular weight of 278.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-2-nitrophenyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 134621605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).