3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one

C14H8F6N2O3 — CID 134124134

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one
SMILESO=C1N=CC([N+](=O)[O-])=CC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8F6N2O3/c15-13(16,17)9-2-7(3-10(5-9)14(18,19)20)1-8-4-11(22(24)25)6-21-12(8)23/h2-6,8H,1H2
InChIKeyVDVBUASHXSGLPQ-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.65
Rot. Bonds3

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one (PubChem CID 134124134) has the molecular formula C14H8F6N2O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one
PubChem CID134124134
Molecular FormulaC14H8F6N2O3
Molecular Weight366.22 g/mol
Exact Mass366.04
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one
SMILESO=C1N=CC([N+](=O)[O-])=CC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H8F6N2O3/c15-13(16,17)9-2-7(3-10(5-9)14(18,19)20)1-8-4-11(22(24)25)6-21-12(8)23/h2-6,8H,1H2
InChIKeyVDVBUASHXSGLPQ-UHFFFAOYSA-N
XLogP3.65
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one (CID 134124134) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one is O=C1N=CC([N+](=O)[O-])=CC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one?
The InChIKey is VDVBUASHXSGLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O3/c15-13(16,17)9-2-7(3-10(5-9)14(18,19)20)1-8-4-11(22(24)25)6-21-12(8)23/h2-6,8H,1H2.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one has a molecular weight of 366.22 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-nitro-3H-pyridin-2-one is sourced from PubChem (CID 134124134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).