2,2-dimethyl-3,4-dihydro-1H-azepin-5-one

C8H13NO — CID 55288417

IUPAC2,2-dimethyl-3,4-dihydro-1H-azepin-5-one
SMILESCC1(C)CCC(=O)C=CN1
InChIInChI=1S/C8H13NO/c1-8(2)5-3-7(10)4-6-9-8/h4,6,9H,3,5H2,1-2H3
InChIKeyACRFARPTZQLVNQ-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.23
Rot. Bonds

About 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one

2,2-dimethyl-3,4-dihydro-1H-azepin-5-one (PubChem CID 55288417) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one.

Molecular Properties

Compound Name2,2-dimethyl-3,4-dihydro-1H-azepin-5-one
PubChem CID55288417
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name2,2-dimethyl-3,4-dihydro-1H-azepin-5-one
SMILESCC1(C)CCC(=O)C=CN1
InChIInChI=1S/C8H13NO/c1-8(2)5-3-7(10)4-6-9-8/h4,6,9H,3,5H2,1-2H3
InChIKeyACRFARPTZQLVNQ-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one?
The IUPAC name of 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one (CID 55288417) is 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one.
What is the SMILES notation for 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one?
The canonical SMILES for 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one is CC1(C)CCC(=O)C=CN1.
What is the InChIKey of 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one?
The InChIKey is ACRFARPTZQLVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(2)5-3-7(10)4-6-9-8/h4,6,9H,3,5H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one?
2,2-dimethyl-3,4-dihydro-1H-azepin-5-one has a molecular weight of 139.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4-dihydro-1H-azepin-5-one is sourced from PubChem (CID 55288417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).