nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid

C13H9F3N2O4 — CID 175527082

IUPACnitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cccc(C(F)(F)F)c2)c1.O=NO
InChIInChI=1S/C13H8F3NO2.HNO2/c14-13(15,16)10-3-1-2-8(6-10)11-7-9(12(18)19)4-5-17-11;2-1-3/h1-7H,(H,18,19);(H,2,3)
InChIKeyBQROLEQXXOBEDW-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.61
Rot. Bonds2

About nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid

nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 175527082) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namenitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
PubChem CID175527082
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Namenitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cccc(C(F)(F)F)c2)c1.O=NO
InChIInChI=1S/C13H8F3NO2.HNO2/c14-13(15,16)10-3-1-2-8(6-10)11-7-9(12(18)19)4-5-17-11;2-1-3/h1-7H,(H,18,19);(H,2,3)
InChIKeyBQROLEQXXOBEDW-UHFFFAOYSA-N
XLogP3.61
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 133089636
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid
CID 140555411
2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carboxylic acid;hydrochloride
CID 140555410
chloromethane;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 159313551
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;dihydrochloride
CID 171365585
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
N'-hydroxy-4-[3-(trifluoromethyl)phenyl]pyrimidine-2-carboximidamide
CID 137159118
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507

Frequently Asked Questions

What is the IUPAC name of nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid (CID 175527082) is nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cccc(C(F)(F)F)c2)c1.O=NO.
What is the InChIKey of nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The InChIKey is BQROLEQXXOBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2.HNO2/c14-13(15,16)10-3-1-2-8(6-10)11-7-9(12(18)19)4-5-17-11;2-1-3/h1-7H,(H,18,19);(H,2,3).
What are the key properties of nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 314.22 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 175527082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).