5,5-dimethyl-1H-azepin-2-one

C8H11NO — CID 134439726

IUPAC5,5-dimethyl-1H-azepin-2-one
SMILESCC1(C)C=CNC(=O)C=C1
InChIInChI=1S/C8H11NO/c1-8(2)4-3-7(10)9-6-5-8/h3-6H,1-2H3,(H,9,10)
InChIKeyILDRVYDSFQRKQN-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.21
Rot. Bonds

About 5,5-dimethyl-1H-azepin-2-one

5,5-dimethyl-1H-azepin-2-one (PubChem CID 134439726) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 5,5-dimethyl-1H-azepin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1H-azepin-2-one
PubChem CID134439726
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name5,5-dimethyl-1H-azepin-2-one
SMILESCC1(C)C=CNC(=O)C=C1
InChIInChI=1S/C8H11NO/c1-8(2)4-3-7(10)9-6-5-8/h3-6H,1-2H3,(H,9,10)
InChIKeyILDRVYDSFQRKQN-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1H-azepin-2-one?
The IUPAC name of 5,5-dimethyl-1H-azepin-2-one (CID 134439726) is 5,5-dimethyl-1H-azepin-2-one.
What is the SMILES notation for 5,5-dimethyl-1H-azepin-2-one?
The canonical SMILES for 5,5-dimethyl-1H-azepin-2-one is CC1(C)C=CNC(=O)C=C1.
What is the InChIKey of 5,5-dimethyl-1H-azepin-2-one?
The InChIKey is ILDRVYDSFQRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-8(2)4-3-7(10)9-6-5-8/h3-6H,1-2H3,(H,9,10).
What are the key properties of 5,5-dimethyl-1H-azepin-2-one?
5,5-dimethyl-1H-azepin-2-one has a molecular weight of 137.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1H-azepin-2-one is sourced from PubChem (CID 134439726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).