3,6-dimethylazepin-3-ol

C8H11NO — CID 178157749

IUPAC3,6-dimethylazepin-3-ol
SMILESCC1=CN=CC(C)(O)C=C1
InChIInChI=1S/C8H11NO/c1-7-3-4-8(2,10)6-9-5-7/h3-6,10H,1-2H3
InChIKeyDUISZBKGVROTBH-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.28
Rot. Bonds

About 3,6-dimethylazepin-3-ol

3,6-dimethylazepin-3-ol (PubChem CID 178157749) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3,6-dimethylazepin-3-ol.

Molecular Properties

Compound Name3,6-dimethylazepin-3-ol
PubChem CID178157749
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3,6-dimethylazepin-3-ol
SMILESCC1=CN=CC(C)(O)C=C1
InChIInChI=1S/C8H11NO/c1-7-3-4-8(2,10)6-9-5-7/h3-6,10H,1-2H3
InChIKeyDUISZBKGVROTBH-UHFFFAOYSA-N
XLogP1.28
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylazepin-3-ol?
The IUPAC name of 3,6-dimethylazepin-3-ol (CID 178157749) is 3,6-dimethylazepin-3-ol.
What is the SMILES notation for 3,6-dimethylazepin-3-ol?
The canonical SMILES for 3,6-dimethylazepin-3-ol is CC1=CN=CC(C)(O)C=C1.
What is the InChIKey of 3,6-dimethylazepin-3-ol?
The InChIKey is DUISZBKGVROTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-3-4-8(2,10)6-9-5-7/h3-6,10H,1-2H3.
What are the key properties of 3,6-dimethylazepin-3-ol?
3,6-dimethylazepin-3-ol has a molecular weight of 137.18 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylazepin-3-ol is sourced from PubChem (CID 178157749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).