5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol

C27H30Cl4N6O10 — CID 158041363

IUPAC5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol
SMILESNc1cc(Cl)cnc1OC1CCOC1.O=[N+]([O-])c1cc(Cl)cnc1Cl.O=[N+]([O-])c1cc(Cl)cnc1OC1CCOC1.OC1CCOC1
InChIInChI=1S/C9H9ClN2O4.C9H11ClN2O2.C5H2Cl2N2O2.C4H8O2/c10-6-3-8(12(13)14)9(11-4-6)16-7-1-2-15-5-7;10-6-3-8(11)9(12-4-6)14-7-1-2-13-5-7;6-3-1-4(9(10)11)5(7)8-2-3;5-4-1-2-6-3-4/h3-4,7H,1-2,5H2;3-4,7H,1-2,5,11H2;1-2H;4-5H,1-3H2
InChIKeyFIJVLMAOJYTYNX-UHFFFAOYSA-N
MW740.38 g/mol
LogP5.36
Rot. Bonds6

About 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol

5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol (PubChem CID 158041363) has the molecular formula C27H30Cl4N6O10 and a molecular weight of 740.38 g/mol. Its IUPAC name is 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol.

Molecular Properties

Compound Name5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol
PubChem CID158041363
Molecular FormulaC27H30Cl4N6O10
Molecular Weight740.38 g/mol
Exact Mass738.08
IUPAC Name5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol
SMILESNc1cc(Cl)cnc1OC1CCOC1.O=[N+]([O-])c1cc(Cl)cnc1Cl.O=[N+]([O-])c1cc(Cl)cnc1OC1CCOC1.OC1CCOC1
InChIInChI=1S/C9H9ClN2O4.C9H11ClN2O2.C5H2Cl2N2O2.C4H8O2/c10-6-3-8(12(13)14)9(11-4-6)16-7-1-2-15-5-7;10-6-3-8(11)9(12-4-6)14-7-1-2-13-5-7;6-3-1-4(9(10)11)5(7)8-2-3;5-4-1-2-6-3-4/h3-4,7H,1-2,5H2;3-4,7H,1-2,5,11H2;1-2H;4-5H,1-3H2
InChIKeyFIJVLMAOJYTYNX-UHFFFAOYSA-N
XLogP5.36
TPSA217.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.38
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol?
The IUPAC name of 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol (CID 158041363) is 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol.
What is the SMILES notation for 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol?
The canonical SMILES for 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol is Nc1cc(Cl)cnc1OC1CCOC1.O=[N+]([O-])c1cc(Cl)cnc1Cl.O=[N+]([O-])c1cc(Cl)cnc1OC1CCOC1.OC1CCOC1.
What is the InChIKey of 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol?
The InChIKey is FIJVLMAOJYTYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4.C9H11ClN2O2.C5H2Cl2N2O2.C4H8O2/c10-6-3-8(12(13)14)9(11-4-6)16-7-1-2-15-5-7;10-6-3-8(11)9(12-4-6)14-7-1-2-13-5-7;6-3-1-4(9(10)11)5(7)8-2-3;5-4-1-2-6-3-4/h3-4,7H,1-2,5H2;3-4,7H,1-2,5,11H2;1-2H;4-5H,1-3H2.
What are the key properties of 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol?
5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol has a molecular weight of 740.38 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitro-2-(oxolan-3-yloxy)pyridine;5-chloro-2-(oxolan-3-yloxy)pyridin-3-amine;2,5-dichloro-3-nitropyridine;oxolan-3-ol is sourced from PubChem (CID 158041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).