2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol

C16H14N2O7 — CID 5078332

IUPAC2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol
SMILESO=[N+]([O-])c1ccc(C2OCC(O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C16H14N2O7/c19-14-9-24-16(11-3-7-13(8-4-11)18(22)23)25-15(14)10-1-5-12(6-2-10)17(20)21/h1-8,14-16,19H,9H2
InChIKeyQVVFGNQCCALSJP-UHFFFAOYSA-N
MW346.30 g/mol
LogP2.65
Rot. Bonds4

About 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol

2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol (PubChem CID 5078332) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol.

Molecular Properties

Compound Name2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol
PubChem CID5078332
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol
SMILESO=[N+]([O-])c1ccc(C2OCC(O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C16H14N2O7/c19-14-9-24-16(11-3-7-13(8-4-11)18(22)23)25-15(14)10-1-5-12(6-2-10)17(20)21/h1-8,14-16,19H,9H2
InChIKeyQVVFGNQCCALSJP-UHFFFAOYSA-N
XLogP2.65
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol?
The IUPAC name of 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol (CID 5078332) is 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol.
What is the SMILES notation for 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol?
The canonical SMILES for 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol is O=[N+]([O-])c1ccc(C2OCC(O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1.
What is the InChIKey of 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol?
The InChIKey is QVVFGNQCCALSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c19-14-9-24-16(11-3-7-13(8-4-11)18(22)23)25-15(14)10-1-5-12(6-2-10)17(20)21/h1-8,14-16,19H,9H2.
What are the key properties of 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol?
2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol has a molecular weight of 346.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-nitrophenyl)-1,3-dioxan-5-ol is sourced from PubChem (CID 5078332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).