6,7,7-trimethyl-1H-azepin-2-one

C9H13NO — CID 67622730

IUPAC6,7,7-trimethyl-1H-azepin-2-one
SMILESCC1=CC=CC(=O)NC1(C)C
InChIInChI=1S/C9H13NO/c1-7-5-4-6-8(11)10-9(7,2)3/h4-6H,1-3H3,(H,10,11)
InChIKeyRGMKYUFIELCNBS-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.40
Rot. Bonds

About 6,7,7-trimethyl-1H-azepin-2-one

6,7,7-trimethyl-1H-azepin-2-one (PubChem CID 67622730) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 6,7,7-trimethyl-1H-azepin-2-one.

Molecular Properties

Compound Name6,7,7-trimethyl-1H-azepin-2-one
PubChem CID67622730
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name6,7,7-trimethyl-1H-azepin-2-one
SMILESCC1=CC=CC(=O)NC1(C)C
InChIInChI=1S/C9H13NO/c1-7-5-4-6-8(11)10-9(7,2)3/h4-6H,1-3H3,(H,10,11)
InChIKeyRGMKYUFIELCNBS-UHFFFAOYSA-N
XLogP1.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7,7-trimethyl-1H-azepin-2-one?
The IUPAC name of 6,7,7-trimethyl-1H-azepin-2-one (CID 67622730) is 6,7,7-trimethyl-1H-azepin-2-one.
What is the SMILES notation for 6,7,7-trimethyl-1H-azepin-2-one?
The canonical SMILES for 6,7,7-trimethyl-1H-azepin-2-one is CC1=CC=CC(=O)NC1(C)C.
What is the InChIKey of 6,7,7-trimethyl-1H-azepin-2-one?
The InChIKey is RGMKYUFIELCNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-5-4-6-8(11)10-9(7,2)3/h4-6H,1-3H3,(H,10,11).
What are the key properties of 6,7,7-trimethyl-1H-azepin-2-one?
6,7,7-trimethyl-1H-azepin-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,7-trimethyl-1H-azepin-2-one is sourced from PubChem (CID 67622730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).