2,2-dimethoxyazepine

C8H11NO2 — CID 174929059

IUPAC2,2-dimethoxyazepine
SMILESCOC1(OC)C=CC=CC=N1
InChIInChI=1S/C8H11NO2/c1-10-8(11-2)6-4-3-5-7-9-8/h3-7H,1-2H3
InChIKeyAUEXGTAHQXWPEA-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.13
Rot. Bonds2

About 2,2-dimethoxyazepine

2,2-dimethoxyazepine (PubChem CID 174929059) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2,2-dimethoxyazepine.

Molecular Properties

Compound Name2,2-dimethoxyazepine
PubChem CID174929059
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2,2-dimethoxyazepine
SMILESCOC1(OC)C=CC=CC=N1
InChIInChI=1S/C8H11NO2/c1-10-8(11-2)6-4-3-5-7-9-8/h3-7H,1-2H3
InChIKeyAUEXGTAHQXWPEA-UHFFFAOYSA-N
XLogP1.13
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyazepine?
The IUPAC name of 2,2-dimethoxyazepine (CID 174929059) is 2,2-dimethoxyazepine.
What is the SMILES notation for 2,2-dimethoxyazepine?
The canonical SMILES for 2,2-dimethoxyazepine is COC1(OC)C=CC=CC=N1.
What is the InChIKey of 2,2-dimethoxyazepine?
The InChIKey is AUEXGTAHQXWPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-10-8(11-2)6-4-3-5-7-9-8/h3-7H,1-2H3.
What are the key properties of 2,2-dimethoxyazepine?
2,2-dimethoxyazepine has a molecular weight of 153.18 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyazepine is sourced from PubChem (CID 174929059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).