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

C12H11N3O4 — CID 135672283

IUPAC3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c16-10-5-2-6-11(17)12(10)14-13-8-3-1-4-9(7-8)15(18)19/h1,3-4,7,16H,2,5-6H2/b14-13+
InChIKeyTYSYDNDSCMDZNX-BUHFOSPRSA-N
MW261.24 g/mol
LogP3.20
Rot. Bonds3

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

3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one (PubChem CID 135672283) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one
PubChem CID135672283
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c16-10-5-2-6-11(17)12(10)14-13-8-3-1-4-9(7-8)15(18)19/h1,3-4,7,16H,2,5-6H2/b14-13+
InChIKeyTYSYDNDSCMDZNX-BUHFOSPRSA-N
XLogP3.20
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.20
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-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one (CID 135672283) is 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one is O=C1CCCC(O)=C1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
The InChIKey is TYSYDNDSCMDZNX-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10-5-2-6-11(17)12(10)14-13-8-3-1-4-9(7-8)15(18)19/h1,3-4,7,16H,2,5-6H2/b14-13+.
What are the key properties of 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one?
3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one has a molecular weight of 261.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3-nitrophenyl)diazenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135672283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).