3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one

C14H15N3O4 — CID 135443884

IUPAC3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccccc2[N+](=O)[O-])=C(O)C1
InChIInChI=1S/C14H15N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-5-3-4-6-10(9)17(20)21/h3-6,18H,7-8H2,1-2H3/b16-15+
InChIKeyZDRQFJDCLQBMGE-FOCLMDBBSA-N
MW289.29 g/mol
LogP3.84
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one (PubChem CID 135443884) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one
PubChem CID135443884
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2ccccc2[N+](=O)[O-])=C(O)C1
InChIInChI=1S/C14H15N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-5-3-4-6-10(9)17(20)21/h3-6,18H,7-8H2,1-2H3/b16-15+
InChIKeyZDRQFJDCLQBMGE-FOCLMDBBSA-N
XLogP3.84
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one (CID 135443884) is 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/N=N/c2ccccc2[N+](=O)[O-])=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The InChIKey is ZDRQFJDCLQBMGE-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-14(2)7-11(18)13(12(19)8-14)16-15-9-5-3-4-6-10(9)17(20)21/h3-6,18H,7-8H2,1-2H3/b16-15+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one has a molecular weight of 289.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(2-nitrophenyl)diazenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).