1,2-dimethoxy-2,3,4,5-tetrahydroazepine

C8H15NO2 — CID 141495582

IUPAC1,2-dimethoxy-2,3,4,5-tetrahydroazepine
SMILESCOC1CCCC=CN1OC
InChIInChI=1S/C8H15NO2/c1-10-8-6-4-3-5-7-9(8)11-2/h5,7-8H,3-4,6H2,1-2H3
InChIKeyJWTFRHAVVYFLRT-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.52
Rot. Bonds2

About 1,2-dimethoxy-2,3,4,5-tetrahydroazepine

1,2-dimethoxy-2,3,4,5-tetrahydroazepine (PubChem CID 141495582) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 1,2-dimethoxy-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1,2-dimethoxy-2,3,4,5-tetrahydroazepine
PubChem CID141495582
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name1,2-dimethoxy-2,3,4,5-tetrahydroazepine
SMILESCOC1CCCC=CN1OC
InChIInChI=1S/C8H15NO2/c1-10-8-6-4-3-5-7-9(8)11-2/h5,7-8H,3-4,6H2,1-2H3
InChIKeyJWTFRHAVVYFLRT-UHFFFAOYSA-N
XLogP1.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1,2-dimethoxy-2,3,4,5-tetrahydroazepine (CID 141495582) is 1,2-dimethoxy-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1,2-dimethoxy-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1,2-dimethoxy-2,3,4,5-tetrahydroazepine is COC1CCCC=CN1OC.
What is the InChIKey of 1,2-dimethoxy-2,3,4,5-tetrahydroazepine?
The InChIKey is JWTFRHAVVYFLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-10-8-6-4-3-5-7-9(8)11-2/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 1,2-dimethoxy-2,3,4,5-tetrahydroazepine?
1,2-dimethoxy-2,3,4,5-tetrahydroazepine has a molecular weight of 157.21 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 141495582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).