5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione

C15H22N2O3 — CID 7431503

IUPAC5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/[C@H]2CCCCNC2=O)C(=O)C1
InChIInChI=1S/C15H22N2O3/c1-15(2)7-12(18)10(13(19)8-15)9-17-11-5-3-4-6-16-14(11)20/h9-11H,3-8H2,1-2H3,(H,16,20)/b17-9+/t11-/m0/s1
InChIKeyGUXCDTWPELSZJH-DTQASYIRSA-N
MW278.35 g/mol
LogP1.30
Rot. Bonds2

About 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione (PubChem CID 7431503) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
PubChem CID7431503
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/[C@H]2CCCCNC2=O)C(=O)C1
InChIInChI=1S/C15H22N2O3/c1-15(2)7-12(18)10(13(19)8-15)9-17-11-5-3-4-6-16-14(11)20/h9-11H,3-8H2,1-2H3,(H,16,20)/b17-9+/t11-/m0/s1
InChIKeyGUXCDTWPELSZJH-DTQASYIRSA-N
XLogP1.30
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione with MolForge

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Related Compounds

5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
CID 7431566
diethyl 2-[[(3R)-2-oxoazepan-3-yl]iminomethyl]propanedioate
CID 7176994
3-[(2-acetyl-3-hydroxybut-2-enylidene)amino]azepan-2-one
CID 135495008
3-(cyclohex-3-en-1-ylmethylideneamino)piperidin-2-one
CID 10965675
2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7437737
3-azidoazepan-2-one;molecular hydrogen
CID 167688750
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium
CID 7369965
3-methylazepan-2-one
CID 581216
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
CID 6973616
3-methylazonan-2-one
CID 59032742

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione (CID 7431503) is 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/[C@H]2CCCCNC2=O)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione?
The InChIKey is GUXCDTWPELSZJH-DTQASYIRSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2)7-12(18)10(13(19)8-15)9-17-11-5-3-4-6-16-14(11)20/h9-11H,3-8H2,1-2H3,(H,16,20)/b17-9+/t11-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione has a molecular weight of 278.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 7431503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).