1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine

C12H9F3N3O3+ — CID 147182523

IUPAC1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+](O)cc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N3O3/c13-12(14,15)8-1-3-9(4-2-8)16-10-7-17(19)6-5-11(10)18(20)21/h1-7,16,19H/q+1
InChIKeyBZWBJJNGPHVOHW-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.88
Rot. Bonds3

About 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine

1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine (PubChem CID 147182523) has the molecular formula C12H9F3N3O3+ and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine.

Molecular Properties

Compound Name1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
PubChem CID147182523
Molecular FormulaC12H9F3N3O3+
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
SMILESO=[N+]([O-])c1cc[n+](O)cc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N3O3/c13-12(14,15)8-1-3-9(4-2-8)16-10-7-17(19)6-5-11(10)18(20)21/h1-7,16,19H/q+1
InChIKeyBZWBJJNGPHVOHW-UHFFFAOYSA-N
XLogP2.88
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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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Related Compounds

N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzenecarbothioamide
CID 72942556
1-methoxy-N-(4-methylphenyl)-4-nitropyridin-1-ium-3-amine
CID 138566613
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
CID 118101516
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
2-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 956534

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine?
The IUPAC name of 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine (CID 147182523) is 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine.
What is the SMILES notation for 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine?
The canonical SMILES for 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine is O=[N+]([O-])c1cc[n+](O)cc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine?
The InChIKey is BZWBJJNGPHVOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N3O3/c13-12(14,15)8-1-3-9(4-2-8)16-10-7-17(19)6-5-11(10)18(20)21/h1-7,16,19H/q+1.
What are the key properties of 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine?
1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine has a molecular weight of 300.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine is sourced from PubChem (CID 147182523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).