2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one

C17H16N2O2 — CID 135577968

IUPAC2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
SMILESC=C(C)c1cc(/N=N/c2ccc(C)cc2)ccc(=O)c1O
InChIInChI=1S/C17H16N2O2/c1-11(2)15-10-14(8-9-16(20)17(15)21)19-18-13-6-4-12(3)5-7-13/h4-10H,1H2,2-3H3,(H,20,21)/b19-18+
InChIKeyXQWNPVBJZHEWRM-VHEBQXMUSA-N
MW280.33 g/mol
LogP4.51
Rot. Bonds3

About 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 135577968) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID135577968
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
SMILESC=C(C)c1cc(/N=N/c2ccc(C)cc2)ccc(=O)c1O
InChIInChI=1S/C17H16N2O2/c1-11(2)15-10-14(8-9-16(20)17(15)21)19-18-13-6-4-12(3)5-7-13/h4-10H,1H2,2-3H3,(H,20,21)/b19-18+
InChIKeyXQWNPVBJZHEWRM-VHEBQXMUSA-N
XLogP4.51
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.51
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-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one (CID 135577968) is 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one is C=C(C)c1cc(/N=N/c2ccc(C)cc2)ccc(=O)c1O.
What is the InChIKey of 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is XQWNPVBJZHEWRM-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11(2)15-10-14(8-9-16(20)17(15)21)19-18-13-6-4-12(3)5-7-13/h4-10H,1H2,2-3H3,(H,20,21)/b19-18+.
What are the key properties of 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 280.33 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methylphenyl)diazenyl]-3-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 135577968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).