2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H14BrN3O4 — CID 135457270

IUPAC2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2cc([N+](=O)[O-])ccc2Br)=C(O)C1
InChIInChI=1S/C14H14BrN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-10-5-8(18(21)22)3-4-9(10)15/h3-5,19H,6-7H2,1-2H3/b17-16+
InChIKeyOGNANRKBBIRBGB-WUKNDPDISA-N
MW368.19 g/mol
LogP4.60
Rot. Bonds3

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

2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135457270) has the molecular formula C14H14BrN3O4 and a molecular weight of 368.19 g/mol. Its IUPAC name is 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135457270
Molecular FormulaC14H14BrN3O4
Molecular Weight368.19 g/mol
Exact Mass367.02
IUPAC Name2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/N=N/c2cc([N+](=O)[O-])ccc2Br)=C(O)C1
InChIInChI=1S/C14H14BrN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-10-5-8(18(21)22)3-4-9(10)15/h3-5,19H,6-7H2,1-2H3/b17-16+
InChIKeyOGNANRKBBIRBGB-WUKNDPDISA-N
XLogP4.60
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.60
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 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135457270) is 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/N=N/c2cc([N+](=O)[O-])ccc2Br)=C(O)C1.
What is the InChIKey of 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OGNANRKBBIRBGB-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14BrN3O4/c1-14(2)6-11(19)13(12(20)7-14)17-16-10-5-8(18(21)22)3-4-9(10)15/h3-5,19H,6-7H2,1-2H3/b17-16+.
What are the key properties of 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 368.19 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-nitrophenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135457270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).