5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride

C30H38ClF4N9O9 — CID 158089039

IUPAC5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](F)[C@H](O)C2)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](F)[C@H](O)C2)cn1.O[C@@H]1CNCC[C@@H]1F
InChIInChI=1S/2C10H12FN3O3.C5H3FN2O2.C5H10FNO.ClH/c2*11-8-3-4-13(6-9(8)15)7-1-2-10(12-5-7)14(16)17;6-4-1-2-5(7-3-4)8(9)10;6-4-1-2-7-3-5(4)8;/h2*1-2,5,8-9,15H,3-4,6H2;1-3H;4-5,7-8H,1-3H2;1H/t2*8-,9+;;4-,5+;/m00.0./s1
InChIKeyQHWBUTMTCMLURB-APHRBNGESA-N
MW780.13 g/mol
LogP3.03
Rot. Bonds5

About 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride

5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride (PubChem CID 158089039) has the molecular formula C30H38ClF4N9O9 and a molecular weight of 780.13 g/mol. Its IUPAC name is 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride
PubChem CID158089039
Molecular FormulaC30H38ClF4N9O9
Molecular Weight780.13 g/mol
Exact Mass779.24
IUPAC Name5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](F)[C@H](O)C2)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](F)[C@H](O)C2)cn1.O[C@@H]1CNCC[C@@H]1F
InChIInChI=1S/2C10H12FN3O3.C5H3FN2O2.C5H10FNO.ClH/c2*11-8-3-4-13(6-9(8)15)7-1-2-10(12-5-7)14(16)17;6-4-1-2-5(7-3-4)8(9)10;6-4-1-2-7-3-5(4)8;/h2*1-2,5,8-9,15H,3-4,6H2;1-3H;4-5,7-8H,1-3H2;1H/t2*8-,9+;;4-,5+;/m00.0./s1
InChIKeyQHWBUTMTCMLURB-APHRBNGESA-N
XLogP3.03
TPSA247.29 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.13
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride?
The IUPAC name of 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride (CID 158089039) is 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride.
What is the SMILES notation for 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride?
The canonical SMILES for 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(F)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](F)[C@H](O)C2)cn1.O=[N+]([O-])c1ccc(N2CC[C@H](F)[C@H](O)C2)cn1.O[C@@H]1CNCC[C@@H]1F.
What is the InChIKey of 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride?
The InChIKey is QHWBUTMTCMLURB-APHRBNGESA-N. The full InChI is InChI=1S/2C10H12FN3O3.C5H3FN2O2.C5H10FNO.ClH/c2*11-8-3-4-13(6-9(8)15)7-1-2-10(12-5-7)14(16)17;6-4-1-2-5(7-3-4)8(9)10;6-4-1-2-7-3-5(4)8;/h2*1-2,5,8-9,15H,3-4,6H2;1-3H;4-5,7-8H,1-3H2;1H/t2*8-,9+;;4-,5+;/m00.0./s1.
What are the key properties of 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride?
5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride has a molecular weight of 780.13 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitropyridine;bis((3R,4S)-4-fluoro-1-(6-nitro-3-pyridinyl)piperidin-3-ol);(3R,4S)-4-fluoropiperidin-3-ol;hydrochloride is sourced from PubChem (CID 158089039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).