2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H17ClN2O2 — CID 135506670

IUPAC2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1c(Cl)cccc1/N=N/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H17ClN2O2/c1-9-10(16)5-4-6-11(9)17-18-14-12(19)7-15(2,3)8-13(14)20/h4-6,19H,7-8H2,1-3H3/b18-17+
InChIKeyLMBAQDRRRLXWJZ-ISLYRVAYSA-N
MW292.77 g/mol
LogP4.89
Rot. Bonds2

About 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135506670) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135506670
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1c(Cl)cccc1/N=N/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H17ClN2O2/c1-9-10(16)5-4-6-11(9)17-18-14-12(19)7-15(2,3)8-13(14)20/h4-6,19H,7-8H2,1-3H3/b18-17+
InChIKeyLMBAQDRRRLXWJZ-ISLYRVAYSA-N
XLogP4.89
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135506670) is 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is Cc1c(Cl)cccc1/N=N/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LMBAQDRRRLXWJZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-9-10(16)5-4-6-11(9)17-18-14-12(19)7-15(2,3)8-13(14)20/h4-6,19H,7-8H2,1-3H3/b18-17+.
What are the key properties of 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 292.77 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135506670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).