4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one

C13H10F3N3O3 — CID 67192881

IUPAC4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(C(F)(F)F)cc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)10-6-9(11(19(21)22)12(20)18-10)17-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,17,18,20)
InChIKeyNTFWVXUVSRJIIW-UHFFFAOYSA-N
MW313.23 g/mol
LogP2.91
Rot. Bonds4

About 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one

4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 67192881) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.23 g/mol. Its IUPAC name is 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID67192881
Molecular FormulaC13H10F3N3O3
Molecular Weight313.23 g/mol
Exact Mass313.07
IUPAC Name4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(C(F)(F)F)cc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)10-6-9(11(19(21)22)12(20)18-10)17-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,17,18,20)
InChIKeyNTFWVXUVSRJIIW-UHFFFAOYSA-N
XLogP2.91
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one (CID 67192881) is 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(C(F)(F)F)cc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is NTFWVXUVSRJIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-13(15,16)10-6-9(11(19(21)22)12(20)18-10)17-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,17,18,20).
What are the key properties of 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one?
4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 313.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-nitro-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 67192881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).