1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile

C11H15N4O3+ — CID 73395350

IUPAC1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile
SMILESCN1C(=O)C(C#N)C(=[N+]2CCOCC2)N(C)C1=O
InChIInChI=1S/C11H15N4O3/c1-13-9(15-3-5-18-6-4-15)8(7-12)10(16)14(2)11(13)17/h8H,3-6H2,1-2H3/q+1
InChIKeyOPPHVOFRJDRUGN-UHFFFAOYSA-N
MW251.27 g/mol
LogP-0.91
Rot. Bonds

About 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile

1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile (PubChem CID 73395350) has the molecular formula C11H15N4O3+ and a molecular weight of 251.27 g/mol. Its IUPAC name is 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile
PubChem CID73395350
Molecular FormulaC11H15N4O3+
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile
SMILESCN1C(=O)C(C#N)C(=[N+]2CCOCC2)N(C)C1=O
InChIInChI=1S/C11H15N4O3/c1-13-9(15-3-5-18-6-4-15)8(7-12)10(16)14(2)11(13)17/h8H,3-6H2,1-2H3/q+1
InChIKeyOPPHVOFRJDRUGN-UHFFFAOYSA-N
XLogP-0.91
TPSA76.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile (CID 73395350) is 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile is CN1C(=O)C(C#N)C(=[N+]2CCOCC2)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile?
The InChIKey is OPPHVOFRJDRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O3/c1-13-9(15-3-5-18-6-4-15)8(7-12)10(16)14(2)11(13)17/h8H,3-6H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile?
1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile has a molecular weight of 251.27 g/mol, XLogP of -0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-morpholin-4-ium-4-ylidene-2,6-dioxo-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 73395350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).