3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one

C15H17N3O4 — CID 135413961

IUPAC3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=N/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H17N3O4/c1-9-6-10(18(21)22)4-5-11(9)16-17-14-12(19)7-15(2,3)8-13(14)20/h4-6,19H,7-8H2,1-3H3/b17-16+
InChIKeyNLMZQTSQCDFSRO-WUKNDPDISA-N
MW303.32 g/mol
LogP4.15
Rot. Bonds3

About 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one (PubChem CID 135413961) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one
PubChem CID135413961
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=N/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H17N3O4/c1-9-6-10(18(21)22)4-5-11(9)16-17-14-12(19)7-15(2,3)8-13(14)20/h4-6,19H,7-8H2,1-3H3/b17-16+
InChIKeyNLMZQTSQCDFSRO-WUKNDPDISA-N
XLogP4.15
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.15
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-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one (CID 135413961) is 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one is Cc1cc([N+](=O)[O-])ccc1/N=N/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The InChIKey is NLMZQTSQCDFSRO-WUKNDPDISA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-6-10(18(21)22)4-5-11(9)16-17-14-12(19)7-15(2,3)8-13(14)20/h4-6,19H,7-8H2,1-3H3/b17-16+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(2-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one has a molecular weight of 303.32 g/mol, XLogP of 4.15, 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-methyl-4-nitrophenyl)diazenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135413961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).