2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one

C18H29NO3 — CID 44614067

IUPAC2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC([15N+](=O)[O-])(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H29NO3/c1-15(2,3)12-10-18(19(21)22,17(7,8)9)11-13(14(12)20)16(4,5)6/h10-11H,1-9H3/i19+1
InChIKeyHOGNPJXNESBKGN-QHPTYGIKSA-N
MW308.43 g/mol
LogP4.58
Rot. Bonds1

About 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one

2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one (PubChem CID 44614067) has the molecular formula C18H29NO3 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one
PubChem CID44614067
Molecular FormulaC18H29NO3
Molecular Weight308.43 g/mol
Exact Mass308.21
IUPAC Name2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC([15N+](=O)[O-])(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H29NO3/c1-15(2,3)12-10-18(19(21)22,17(7,8)9)11-13(14(12)20)16(4,5)6/h10-11H,1-9H3/i19+1
InChIKeyHOGNPJXNESBKGN-QHPTYGIKSA-N
XLogP4.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one (CID 44614067) is 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC([15N+](=O)[O-])(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one?
The InChIKey is HOGNPJXNESBKGN-QHPTYGIKSA-N. The full InChI is InChI=1S/C18H29NO3/c1-15(2,3)12-10-18(19(21)22,17(7,8)9)11-13(14(12)20)16(4,5)6/h10-11H,1-9H3/i19+1.
What are the key properties of 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one?
2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one has a molecular weight of 308.43 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-4-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 44614067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).