5,6-dimethyl-1-oxido-4H-azepin-1-ium

C8H11NO — CID 163433861

IUPAC5,6-dimethyl-1-oxido-4H-azepin-1-ium
SMILESCC1=C(C)CC=C[N+]([O-])=C1
InChIInChI=1S/C8H11NO/c1-7-4-3-5-9(10)6-8(7)2/h3,5-6H,4H2,1-2H3
InChIKeyASUKPSBJYDIZQP-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.82
Rot. Bonds

About 5,6-dimethyl-1-oxido-4H-azepin-1-ium

5,6-dimethyl-1-oxido-4H-azepin-1-ium (PubChem CID 163433861) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 5,6-dimethyl-1-oxido-4H-azepin-1-ium.

Molecular Properties

Compound Name5,6-dimethyl-1-oxido-4H-azepin-1-ium
PubChem CID163433861
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name5,6-dimethyl-1-oxido-4H-azepin-1-ium
SMILESCC1=C(C)CC=C[N+]([O-])=C1
InChIInChI=1S/C8H11NO/c1-7-4-3-5-9(10)6-8(7)2/h3,5-6H,4H2,1-2H3
InChIKeyASUKPSBJYDIZQP-UHFFFAOYSA-N
XLogP1.82
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-oxido-4H-azepin-1-ium?
The IUPAC name of 5,6-dimethyl-1-oxido-4H-azepin-1-ium (CID 163433861) is 5,6-dimethyl-1-oxido-4H-azepin-1-ium.
What is the SMILES notation for 5,6-dimethyl-1-oxido-4H-azepin-1-ium?
The canonical SMILES for 5,6-dimethyl-1-oxido-4H-azepin-1-ium is CC1=C(C)CC=C[N+]([O-])=C1.
What is the InChIKey of 5,6-dimethyl-1-oxido-4H-azepin-1-ium?
The InChIKey is ASUKPSBJYDIZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-4-3-5-9(10)6-8(7)2/h3,5-6H,4H2,1-2H3.
What are the key properties of 5,6-dimethyl-1-oxido-4H-azepin-1-ium?
5,6-dimethyl-1-oxido-4H-azepin-1-ium has a molecular weight of 137.18 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-oxido-4H-azepin-1-ium is sourced from PubChem (CID 163433861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).