1,2-dimethyl-2H-azepin-7-one

C8H11NO — CID 154398037

IUPAC1,2-dimethyl-2H-azepin-7-one
SMILESCC1C=CC=CC(=O)N1C
InChIInChI=1S/C8H11NO/c1-7-5-3-4-6-8(10)9(7)2/h3-7H,1-2H3
InChIKeySIOXJGBWQXDLJG-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.96
Rot. Bonds

About 1,2-dimethyl-2H-azepin-7-one

1,2-dimethyl-2H-azepin-7-one (PubChem CID 154398037) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1,2-dimethyl-2H-azepin-7-one.

Molecular Properties

Compound Name1,2-dimethyl-2H-azepin-7-one
PubChem CID154398037
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1,2-dimethyl-2H-azepin-7-one
SMILESCC1C=CC=CC(=O)N1C
InChIInChI=1S/C8H11NO/c1-7-5-3-4-6-8(10)9(7)2/h3-7H,1-2H3
InChIKeySIOXJGBWQXDLJG-UHFFFAOYSA-N
XLogP0.96
TPSA20.31 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 ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-2H-azepin-7-one?
The IUPAC name of 1,2-dimethyl-2H-azepin-7-one (CID 154398037) is 1,2-dimethyl-2H-azepin-7-one.
What is the SMILES notation for 1,2-dimethyl-2H-azepin-7-one?
The canonical SMILES for 1,2-dimethyl-2H-azepin-7-one is CC1C=CC=CC(=O)N1C.
What is the InChIKey of 1,2-dimethyl-2H-azepin-7-one?
The InChIKey is SIOXJGBWQXDLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-5-3-4-6-8(10)9(7)2/h3-7H,1-2H3.
What are the key properties of 1,2-dimethyl-2H-azepin-7-one?
1,2-dimethyl-2H-azepin-7-one has a molecular weight of 137.18 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-2H-azepin-7-one is sourced from PubChem (CID 154398037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).