6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile

C13H16N4O4 — CID 103473350

IUPAC6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile
SMILESCC1(C)CNCC(COc2ncc(C#N)cc2[N+](=O)[O-])O1
InChIInChI=1S/C13H16N4O4/c1-13(2)8-15-6-10(21-13)7-20-12-11(17(18)19)3-9(4-14)5-16-12/h3,5,10,15H,6-8H2,1-2H3
InChIKeyGRRFCWOPAKTQEP-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.01
Rot. Bonds4

About 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile

6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile (PubChem CID 103473350) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile
PubChem CID103473350
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile
SMILESCC1(C)CNCC(COc2ncc(C#N)cc2[N+](=O)[O-])O1
InChIInChI=1S/C13H16N4O4/c1-13(2)8-15-6-10(21-13)7-20-12-11(17(18)19)3-9(4-14)5-16-12/h3,5,10,15H,6-8H2,1-2H3
InChIKeyGRRFCWOPAKTQEP-UHFFFAOYSA-N
XLogP1.01
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.01
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 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile (CID 103473350) is 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile is CC1(C)CNCC(COc2ncc(C#N)cc2[N+](=O)[O-])O1.
What is the InChIKey of 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile?
The InChIKey is GRRFCWOPAKTQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-13(2)8-15-6-10(21-13)7-20-12-11(17(18)19)3-9(4-14)5-16-12/h3,5,10,15H,6-8H2,1-2H3.
What are the key properties of 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile?
6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile has a molecular weight of 292.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6,6-dimethylmorpholin-2-yl)methoxy]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103473350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).