2,7-dimethyl-4,5-dihydro-3H-azocin-6-one

C9H13NO — CID 163915188

IUPAC2,7-dimethyl-4,5-dihydro-3H-azocin-6-one
SMILESCC1=C/N=C(/C)CCCC1=O
InChIInChI=1S/C9H13NO/c1-7-6-10-8(2)4-3-5-9(7)11/h6H,3-5H2,1-2H3/b7-6?,10-8-
InChIKeyQVPRJRZSXCFKFA-CJHDCQNGSA-N
MW151.21 g/mol
LogP2.10
Rot. Bonds

About 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one

2,7-dimethyl-4,5-dihydro-3H-azocin-6-one (PubChem CID 163915188) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one.

Molecular Properties

Compound Name2,7-dimethyl-4,5-dihydro-3H-azocin-6-one
PubChem CID163915188
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2,7-dimethyl-4,5-dihydro-3H-azocin-6-one
SMILESCC1=C/N=C(/C)CCCC1=O
InChIInChI=1S/C9H13NO/c1-7-6-10-8(2)4-3-5-9(7)11/h6H,3-5H2,1-2H3/b7-6?,10-8-
InChIKeyQVPRJRZSXCFKFA-CJHDCQNGSA-N
XLogP2.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one?
The IUPAC name of 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one (CID 163915188) is 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one.
What is the SMILES notation for 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one?
The canonical SMILES for 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one is CC1=C/N=C(/C)CCCC1=O.
What is the InChIKey of 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one?
The InChIKey is QVPRJRZSXCFKFA-CJHDCQNGSA-N. The full InChI is InChI=1S/C9H13NO/c1-7-6-10-8(2)4-3-5-9(7)11/h6H,3-5H2,1-2H3/b7-6?,10-8-.
What are the key properties of 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one?
2,7-dimethyl-4,5-dihydro-3H-azocin-6-one has a molecular weight of 151.21 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4,5-dihydro-3H-azocin-6-one is sourced from PubChem (CID 163915188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).