2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride

C8H7ClF2N2O5 — CID 87275022

IUPAC2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc([N+](=O)[O-])cnc1OCC(F)F
InChIInChI=1S/C8H6F2N2O5.ClH/c9-6(10)3-17-7-5(8(13)14)1-4(2-11-7)12(15)16;/h1-2,6H,3H2,(H,13,14);1H
InChIKeyAGXAORYAGGWCMO-UHFFFAOYSA-N
MW284.60 g/mol
LogP1.75
Rot. Bonds5

About 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride

2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride (PubChem CID 87275022) has the molecular formula C8H7ClF2N2O5 and a molecular weight of 284.60 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
PubChem CID87275022
Molecular FormulaC8H7ClF2N2O5
Molecular Weight284.60 g/mol
Exact Mass284.00
IUPAC Name2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc([N+](=O)[O-])cnc1OCC(F)F
InChIInChI=1S/C8H6F2N2O5.ClH/c9-6(10)3-17-7-5(8(13)14)1-4(2-11-7)12(15)16;/h1-2,6H,3H2,(H,13,14);1H
InChIKeyAGXAORYAGGWCMO-UHFFFAOYSA-N
XLogP1.75
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.60
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-[1-(dimethylamino)propan-2-yloxy]-5-nitropyridine-3-carboxylic acid
CID 112741290
2-(2-bromo-5-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629517
2-(3-bromo-4-fluorophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629546
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
2-(2-iodophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629516
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736
4-[(3-chloro-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629656
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)pyridine-3-carboxylic acid
CID 114046890

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride (CID 87275022) is 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cc([N+](=O)[O-])cnc1OCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride?
The InChIKey is AGXAORYAGGWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O5.ClH/c9-6(10)3-17-7-5(8(13)14)1-4(2-11-7)12(15)16;/h1-2,6H,3H2,(H,13,14);1H.
What are the key properties of 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride?
2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride has a molecular weight of 284.60 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 87275022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).