6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one

C9H13N4O- — CID 134961990

IUPAC6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one
SMILESCN1NC(c2ccc[cH-]2)NN(C)C1=O
InChIInChI=1S/C9H13N4O/c1-12-9(14)13(2)11-8(10-12)7-5-3-4-6-7/h3-6,8,10-11H,1-2H3/q-1
InChIKeyDGEFVRYLTLUELJ-UHFFFAOYSA-N
MW193.23 g/mol
LogP0.41
Rot. Bonds1

About 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one

6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one (PubChem CID 134961990) has the molecular formula C9H13N4O- and a molecular weight of 193.23 g/mol. Its IUPAC name is 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one.

Molecular Properties

Compound Name6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one
PubChem CID134961990
Molecular FormulaC9H13N4O-
Molecular Weight193.23 g/mol
Exact Mass193.11
IUPAC Name6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one
SMILESCN1NC(c2ccc[cH-]2)NN(C)C1=O
InChIInChI=1S/C9H13N4O/c1-12-9(14)13(2)11-8(10-12)7-5-3-4-6-7/h3-6,8,10-11H,1-2H3/q-1
InChIKeyDGEFVRYLTLUELJ-UHFFFAOYSA-N
XLogP0.41
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one?
The IUPAC name of 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one (CID 134961990) is 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one.
What is the SMILES notation for 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one?
The canonical SMILES for 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one is CN1NC(c2ccc[cH-]2)NN(C)C1=O.
What is the InChIKey of 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one?
The InChIKey is DGEFVRYLTLUELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O/c1-12-9(14)13(2)11-8(10-12)7-5-3-4-6-7/h3-6,8,10-11H,1-2H3/q-1.
What are the key properties of 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one?
6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one has a molecular weight of 193.23 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopenta-1,3-dien-1-yl-2,4-dimethyl-1,2,4,5-tetrazinan-3-one is sourced from PubChem (CID 134961990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).