3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one

C8H11NO3 — CID 135433726

IUPAC3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(N=O)=C(O)C1
InChIInChI=1S/C8H11NO3/c1-8(2)3-5(10)7(9-12)6(11)4-8/h10H,3-4H2,1-2H3
InChIKeyULBQMCZCOQKTTN-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.91
Rot. Bonds1

About 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one (PubChem CID 135433726) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
PubChem CID135433726
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(N=O)=C(O)C1
InChIInChI=1S/C8H11NO3/c1-8(2)3-5(10)7(9-12)6(11)4-8/h10H,3-4H2,1-2H3
InChIKeyULBQMCZCOQKTTN-UHFFFAOYSA-N
XLogP1.91
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135537858
3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135444406
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135506670
2-(1,3-benzodioxol-5-yldiazenyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135406215
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253
2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135894148

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one (CID 135433726) is 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one is CC1(C)CC(=O)C(N=O)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one?
The InChIKey is ULBQMCZCOQKTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-8(2)3-5(10)7(9-12)6(11)4-8/h10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one has a molecular weight of 169.18 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one is sourced from PubChem (CID 135433726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).