(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate

C13H17N3O6 — CID 2062320

IUPAC(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate
SMILESCC1(C)OCC(COC(=O)Nc2ccncc2)([N+](=O)[O-])CO1
InChIInChI=1S/C13H17N3O6/c1-12(2)21-8-13(9-22-12,16(18)19)7-20-11(17)15-10-3-5-14-6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15,17)
InChIKeyBNFJMYLENQLROP-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.43
Rot. Bonds4

About (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate

(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate (PubChem CID 2062320) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate
PubChem CID2062320
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate
SMILESCC1(C)OCC(COC(=O)Nc2ccncc2)([N+](=O)[O-])CO1
InChIInChI=1S/C13H17N3O6/c1-12(2)21-8-13(9-22-12,16(18)19)7-20-11(17)15-10-3-5-14-6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15,17)
InChIKeyBNFJMYLENQLROP-UHFFFAOYSA-N
XLogP1.43
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.43
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 (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate?
The IUPAC name of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate (CID 2062320) is (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate.
What is the SMILES notation for (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate?
The canonical SMILES for (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate is CC1(C)OCC(COC(=O)Nc2ccncc2)([N+](=O)[O-])CO1.
What is the InChIKey of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate?
The InChIKey is BNFJMYLENQLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-12(2)21-8-13(9-22-12,16(18)19)7-20-11(17)15-10-3-5-14-6-4-10/h3-6H,7-9H2,1-2H3,(H,14,15,17).
What are the key properties of (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate?
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate has a molecular weight of 311.29 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl N-pyridin-4-ylcarbamate is sourced from PubChem (CID 2062320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).