3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)

C14H18NORb — CID 58765126

IUPAC3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)
SMILESCC(C)(C)C1CCc2ccccc2[N-]C1=O.[Rb+]
InChIInChI=1S/C14H19NO.Rb/c1-14(2,3)11-9-8-10-6-4-5-7-12(10)15-13(11)16;/h4-7,11H,8-9H2,1-3H3,(H,15,16);/q;+1/p-1
InChIKeyAFYFIZCOXHHAEQ-UHFFFAOYSA-M
MW301.77 g/mol
LogP0.83
Rot. Bonds

About 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)

3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+) (PubChem CID 58765126) has the molecular formula C14H18NORb and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+).

Molecular Properties

Compound Name3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)
PubChem CID58765126
Molecular FormulaC14H18NORb
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC Name3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)
SMILESCC(C)(C)C1CCc2ccccc2[N-]C1=O.[Rb+]
InChIInChI=1S/C14H19NO.Rb/c1-14(2,3)11-9-8-10-6-4-5-7-12(10)15-13(11)16;/h4-7,11H,8-9H2,1-3H3,(H,15,16);/q;+1/p-1
InChIKeyAFYFIZCOXHHAEQ-UHFFFAOYSA-M
XLogP0.83
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)?
The IUPAC name of 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+) (CID 58765126) is 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+).
What is the SMILES notation for 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)?
The canonical SMILES for 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+) is CC(C)(C)C1CCc2ccccc2[N-]C1=O.[Rb+].
What is the InChIKey of 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)?
The InChIKey is AFYFIZCOXHHAEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO.Rb/c1-14(2,3)11-9-8-10-6-4-5-7-12(10)15-13(11)16;/h4-7,11H,8-9H2,1-3H3,(H,15,16);/q;+1/p-1.
What are the key properties of 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+)?
3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+) has a molecular weight of 301.77 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5-dihydro-3H-1-benzazepin-1-id-2-one;rubidium(1+) is sourced from PubChem (CID 58765126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).