2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid

C9H8F3N3O4 — CID 114194485

IUPAC2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ncc1NCCC(F)(F)F
InChIInChI=1S/C9H8F3N3O4/c10-9(11,12)1-2-13-6-4-14-7(15(18)19)3-5(6)8(16)17/h3-4,13H,1-2H2,(H,16,17)
InChIKeyQODCQHPDTFQAPO-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.05
Rot. Bonds5

About 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid

2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid (PubChem CID 114194485) has the molecular formula C9H8F3N3O4 and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid
PubChem CID114194485
Molecular FormulaC9H8F3N3O4
Molecular Weight279.17 g/mol
Exact Mass279.05
IUPAC Name2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ncc1NCCC(F)(F)F
InChIInChI=1S/C9H8F3N3O4/c10-9(11,12)1-2-13-6-4-14-7(15(18)19)3-5(6)8(16)17/h3-4,13H,1-2H2,(H,16,17)
InChIKeyQODCQHPDTFQAPO-UHFFFAOYSA-N
XLogP2.05
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-nitro-5-(2-sulfamoylethylamino)pyridine-4-carboxylic acid
CID 114194432
2-nitro-5-[[(E)-pent-3-enyl]amino]pyridine-4-carboxylic acid
CID 114194514
5-(3-methylsulfinylpropylamino)-2-nitropyridine-4-carboxylic acid
CID 114194524
5-[(2-methoxy-2-methylpropyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194513
5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194558
5-[(2,2-dimethylcyclopropyl)methylamino]-2-nitropyridine-4-carboxylic acid
CID 114194554
N-ethyl-2-nitro-5-(propylamino)pyridine-4-carboxamide
CID 114195863
5-amino-2-nitropyridine-4-carboxylic acid
CID 127018665
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
6-nitro-N-(4,4,4-trifluorobutyl)pyridin-3-amine
CID 79040122
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid (CID 114194485) is 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])ncc1NCCC(F)(F)F.
What is the InChIKey of 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid?
The InChIKey is QODCQHPDTFQAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O4/c10-9(11,12)1-2-13-6-4-14-7(15(18)19)3-5(6)8(16)17/h3-4,13H,1-2H2,(H,16,17).
What are the key properties of 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid?
2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid has a molecular weight of 279.17 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3,3,3-trifluoropropylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 114194485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).