3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one

C14H18NO+ — CID 6991081

IUPAC3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one
SMILESCC1(C)C[NH2+]C=C(c2ccccc2)CC1=O
InChIInChI=1S/C14H17NO/c1-14(2)10-15-9-12(8-13(14)16)11-6-4-3-5-7-11/h3-7,9,15H,8,10H2,1-2H3/p+1
InChIKeyKEPWWVMOGLFIPK-UHFFFAOYSA-O
MW216.30 g/mol
LogP1.59
Rot. Bonds1

About 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one

3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one (PubChem CID 6991081) has the molecular formula C14H18NO+ and a molecular weight of 216.30 g/mol. Its IUPAC name is 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one.

Molecular Properties

Compound Name3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one
PubChem CID6991081
Molecular FormulaC14H18NO+
Molecular Weight216.30 g/mol
Exact Mass216.14
IUPAC Name3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one
SMILESCC1(C)C[NH2+]C=C(c2ccccc2)CC1=O
InChIInChI=1S/C14H17NO/c1-14(2)10-15-9-12(8-13(14)16)11-6-4-3-5-7-11/h3-7,9,15H,8,10H2,1-2H3/p+1
InChIKeyKEPWWVMOGLFIPK-UHFFFAOYSA-O
XLogP1.59
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4,4-dimethyl-2,2-diphenylcyclopentane-1,3-dione
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(3E)-8,8-dimethyl-4-phenyl-6-phenylsulfanylcyclooct-3-en-1-one
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CID 24976812
6-methyl-6-phenyloxane-2,3,5-trione
CID 12840341
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
5,5-dimethyl-3-phenylcyclohex-2-en-1-amine
CID 65176854
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CID 100988008

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one?
The IUPAC name of 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one (CID 6991081) is 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one.
What is the SMILES notation for 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one?
The canonical SMILES for 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one is CC1(C)C[NH2+]C=C(c2ccccc2)CC1=O.
What is the InChIKey of 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one?
The InChIKey is KEPWWVMOGLFIPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17NO/c1-14(2)10-15-9-12(8-13(14)16)11-6-4-3-5-7-11/h3-7,9,15H,8,10H2,1-2H3/p+1.
What are the key properties of 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one?
3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one has a molecular weight of 216.30 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-phenyl-2,5-dihydro-1H-azepin-1-ium-4-one is sourced from PubChem (CID 6991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).