1-(3,5,5-trimethylazepin-2-yl)ethanone

C11H15NO — CID 143290215

IUPAC1-(3,5,5-trimethylazepin-2-yl)ethanone
SMILESCC(=O)C1=NC=CC(C)(C)C=C1C
InChIInChI=1S/C11H15NO/c1-8-7-11(3,4)5-6-12-10(8)9(2)13/h5-7H,1-4H3
InChIKeyJNTQNHPHYYNWGR-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.52
Rot. Bonds1

About 1-(3,5,5-trimethylazepin-2-yl)ethanone

1-(3,5,5-trimethylazepin-2-yl)ethanone (PubChem CID 143290215) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(3,5,5-trimethylazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5,5-trimethylazepin-2-yl)ethanone
PubChem CID143290215
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(3,5,5-trimethylazepin-2-yl)ethanone
SMILESCC(=O)C1=NC=CC(C)(C)C=C1C
InChIInChI=1S/C11H15NO/c1-8-7-11(3,4)5-6-12-10(8)9(2)13/h5-7H,1-4H3
InChIKeyJNTQNHPHYYNWGR-UHFFFAOYSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methyl-4H-pyridin-4-id-2-yl)ethanone;yttrium
CID 59105231
1-(5-Methyl-2,3-dihydropyridin-6-yl)ethanone
CID 89073500
(E)-4-[(Z)-but-1-enyl]iminohept-5-en-3-one
CID 89298368
1-(4-Methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone
CID 129090686
5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
CID 129090702
3-Ethenylimino-5-methylhex-4-en-2-one
CID 129090965
4-iodo-4-methyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143186993
1-(3-Ethyl-5,5-dimethylazepin-2-yl)ethanone
CID 143191575
1-(5,5-Dimethyl-3-propylazepin-2-yl)ethanone
CID 143191648
4,4-dimethyl-7,8-dihydro-6H-1-benzazepin-9-one
CID 143191655
2-prop-1-enyl-4H-pyridin-3-one
CID 173339339
1-(4-Methyl-1-azacycloocta-1,3,6,7-tetraen-2-yl)ethanone
CID 173685676

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5-trimethylazepin-2-yl)ethanone?
The IUPAC name of 1-(3,5,5-trimethylazepin-2-yl)ethanone (CID 143290215) is 1-(3,5,5-trimethylazepin-2-yl)ethanone.
What is the SMILES notation for 1-(3,5,5-trimethylazepin-2-yl)ethanone?
The canonical SMILES for 1-(3,5,5-trimethylazepin-2-yl)ethanone is CC(=O)C1=NC=CC(C)(C)C=C1C.
What is the InChIKey of 1-(3,5,5-trimethylazepin-2-yl)ethanone?
The InChIKey is JNTQNHPHYYNWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-7-11(3,4)5-6-12-10(8)9(2)13/h5-7H,1-4H3.
What are the key properties of 1-(3,5,5-trimethylazepin-2-yl)ethanone?
1-(3,5,5-trimethylazepin-2-yl)ethanone has a molecular weight of 177.25 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5-trimethylazepin-2-yl)ethanone is sourced from PubChem (CID 143290215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).