N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine

C12H17N3O5 — CID 58001746

IUPACN-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c(NC2COC(C)(C)OC2)n1
InChIInChI=1S/C12H17N3O5/c1-12(2)19-6-8(7-20-12)13-11-9(15(16)17)4-5-10(14-11)18-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyOAHWUBWBXFMGEY-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.56
Rot. Bonds4

About N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine

N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine (PubChem CID 58001746) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine
PubChem CID58001746
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC NameN-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c(NC2COC(C)(C)OC2)n1
InChIInChI=1S/C12H17N3O5/c1-12(2)19-6-8(7-20-12)13-11-9(15(16)17)4-5-10(14-11)18-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyOAHWUBWBXFMGEY-UHFFFAOYSA-N
XLogP1.56
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.56
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 N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine?
The IUPAC name of N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine (CID 58001746) is N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine.
What is the SMILES notation for N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine?
The canonical SMILES for N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine is COc1ccc([N+](=O)[O-])c(NC2COC(C)(C)OC2)n1.
What is the InChIKey of N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine?
The InChIKey is OAHWUBWBXFMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2)19-6-8(7-20-12)13-11-9(15(16)17)4-5-10(14-11)18-3/h4-5,8H,6-7H2,1-3H3,(H,13,14).
What are the key properties of N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine?
N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine has a molecular weight of 283.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-dioxan-5-yl)-6-methoxy-3-nitropyridin-2-amine is sourced from PubChem (CID 58001746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).