1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride

C12H8ClF3N2O2 — CID 11231991

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-[n+]1ccccc1.[Cl-]
InChIInChI=1S/C12H8F3N2O2.ClH/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16;/h1-8H;1H/q+1;/p-1
InChIKeyNEZSSXRNNIVZSC-UHFFFAOYSA-M
MW304.66 g/mol
LogP-0.11
Rot. Bonds2

About 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride

1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride (PubChem CID 11231991) has the molecular formula C12H8ClF3N2O2 and a molecular weight of 304.66 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride
PubChem CID11231991
Molecular FormulaC12H8ClF3N2O2
Molecular Weight304.66 g/mol
Exact Mass304.02
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1-[n+]1ccccc1.[Cl-]
InChIInChI=1S/C12H8F3N2O2.ClH/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16;/h1-8H;1H/q+1;/p-1
InChIKeyNEZSSXRNNIVZSC-UHFFFAOYSA-M
XLogP-0.11
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride (CID 11231991) is 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride is O=[N+]([O-])c1cc(C(F)(F)F)ccc1-[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride?
The InChIKey is NEZSSXRNNIVZSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F3N2O2.ClH/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16;/h1-8H;1H/q+1;/p-1.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride?
1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride has a molecular weight of 304.66 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]pyridin-1-ium chloride is sourced from PubChem (CID 11231991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).