(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium

C9H15N4O3+ — CID 75608239

IUPAC(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium
SMILESCCC/[NH+]=C1\C(N=O)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C9H14N4O3/c1-4-5-10-7-6(11-16)8(14)13(3)9(15)12(7)2/h6H,4-5H2,1-3H3/p+1/b10-7+
InChIKeyCTKDMVOGIZAZEG-JXMROGBWSA-O
MW227.24 g/mol
LogP-1.47
Rot. Bonds3

About (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium

(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium (PubChem CID 75608239) has the molecular formula C9H15N4O3+ and a molecular weight of 227.24 g/mol. Its IUPAC name is (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium.

Molecular Properties

Compound Name(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium
PubChem CID75608239
Molecular FormulaC9H15N4O3+
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium
SMILESCCC/[NH+]=C1\C(N=O)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C9H14N4O3/c1-4-5-10-7-6(11-16)8(14)13(3)9(15)12(7)2/h6H,4-5H2,1-3H3/p+1/b10-7+
InChIKeyCTKDMVOGIZAZEG-JXMROGBWSA-O
XLogP-1.47
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium?
The IUPAC name of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium (CID 75608239) is (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium.
What is the SMILES notation for (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium?
The canonical SMILES for (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium is CCC/[NH+]=C1\C(N=O)C(=O)N(C)C(=O)N1C.
What is the InChIKey of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium?
The InChIKey is CTKDMVOGIZAZEG-JXMROGBWSA-O. The full InChI is InChI=1S/C9H14N4O3/c1-4-5-10-7-6(11-16)8(14)13(3)9(15)12(7)2/h6H,4-5H2,1-3H3/p+1/b10-7+.
What are the key properties of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium?
(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium has a molecular weight of 227.24 g/mol, XLogP of -1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-propylazanium is sourced from PubChem (CID 75608239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).