3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine

C16H14Cl2N2O4 — CID 126720345

IUPAC3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine
SMILESO=[N+]([O-])c1ccc(OC2(c3ncc(Cl)cc3Cl)CCOCC2)cc1
InChIInChI=1S/C16H14Cl2N2O4/c17-11-9-14(18)15(19-10-11)16(5-7-23-8-6-16)24-13-3-1-12(2-4-13)20(21)22/h1-4,9-10H,5-8H2
InChIKeyPIFOFNGQXLHEFJ-UHFFFAOYSA-N
MW369.20 g/mol
LogP4.38
Rot. Bonds4

About 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine

3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine (PubChem CID 126720345) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine.

Molecular Properties

Compound Name3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine
PubChem CID126720345
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine
SMILESO=[N+]([O-])c1ccc(OC2(c3ncc(Cl)cc3Cl)CCOCC2)cc1
InChIInChI=1S/C16H14Cl2N2O4/c17-11-9-14(18)15(19-10-11)16(5-7-23-8-6-16)24-13-3-1-12(2-4-13)20(21)22/h1-4,9-10H,5-8H2
InChIKeyPIFOFNGQXLHEFJ-UHFFFAOYSA-N
XLogP4.38
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.38
H-Bond Donors ≤ 50
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

6-[4-(3,5-dichloro-2-pyridinyl)oxan-4-yl]oxypyridin-3-amine
CID 126720271
2,4-dichloro-1-[1-(4-nitrophenoxy)cyclopentyl]benzene
CID 118455918
2,4-dichloro-1-[1-(4-nitrophenoxy)cyclohexyl]benzene
CID 118456146
5-chloro-3-fluoro-2-(4-nitrophenoxy)pyridine
CID 79728734
4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline
CID 118456213
4-(4-nitrophenoxy)oxane
CID 118705229
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
CID 118979580
4-[[2-(4-nitrophenoxy)ethylamino]methyl]oxan-4-ol
CID 81133606
(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 1107107
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
CID 115758109
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine?
The IUPAC name of 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine (CID 126720345) is 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine.
What is the SMILES notation for 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine?
The canonical SMILES for 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine is O=[N+]([O-])c1ccc(OC2(c3ncc(Cl)cc3Cl)CCOCC2)cc1.
What is the InChIKey of 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine?
The InChIKey is PIFOFNGQXLHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c17-11-9-14(18)15(19-10-11)16(5-7-23-8-6-16)24-13-3-1-12(2-4-13)20(21)22/h1-4,9-10H,5-8H2.
What are the key properties of 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine?
3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine has a molecular weight of 369.20 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine is sourced from PubChem (CID 126720345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).