2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid

C9H9F2N3O5 — CID 114154314

IUPAC2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1NCC(F)(F)CO
InChIInChI=1S/C9H9F2N3O5/c10-9(11,4-15)3-13-7-6(8(16)17)1-5(2-12-7)14(18)19/h1-2,15H,3-4H2,(H,12,13)(H,16,17)
InChIKeyOEQFXUUREYXBOE-UHFFFAOYSA-N
MW277.18 g/mol
LogP0.73
Rot. Bonds6

About 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid

2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid (PubChem CID 114154314) has the molecular formula C9H9F2N3O5 and a molecular weight of 277.18 g/mol. Its IUPAC name is 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid
PubChem CID114154314
Molecular FormulaC9H9F2N3O5
Molecular Weight277.18 g/mol
Exact Mass277.05
IUPAC Name2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cnc1NCC(F)(F)CO
InChIInChI=1S/C9H9F2N3O5/c10-9(11,4-15)3-13-7-6(8(16)17)1-5(2-12-7)14(18)19/h1-2,15H,3-4H2,(H,12,13)(H,16,17)
InChIKeyOEQFXUUREYXBOE-UHFFFAOYSA-N
XLogP0.73
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-[2-(dimethylamino)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 98016555
2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842
2-[[1-(hydroxymethyl)cyclobutyl]amino]-5-nitropyridine-3-carboxylic acid
CID 114046863
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
2,2-difluoro-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 114384478
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 106190136
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
2-(1-cyclopropylethylamino)-5-nitropyridine-3-carboxylic acid
CID 114046682

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid (CID 114154314) is 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cnc1NCC(F)(F)CO.
What is the InChIKey of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is OEQFXUUREYXBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O5/c10-9(11,4-15)3-13-7-6(8(16)17)1-5(2-12-7)14(18)19/h1-2,15H,3-4H2,(H,12,13)(H,16,17).
What are the key properties of 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid?
2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 277.18 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-3-hydroxypropyl)amino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 114154314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).