3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

C15H11ClN2O3 — CID 135818800

IUPAC3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cc(/N=N/c2ccc(Cl)cc2)ccc(=O)c1O
InChIInChI=1S/C15H11ClN2O3/c1-9(19)13-8-12(6-7-14(20)15(13)21)18-17-11-4-2-10(16)3-5-11/h2-8H,1H3,(H,20,21)/b18-17+
InChIKeyQJHVUQMLQANJCR-ISLYRVAYSA-N
MW302.72 g/mol
LogP4.02
Rot. Bonds3

About 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one

3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 135818800) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID135818800
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCC(=O)c1cc(/N=N/c2ccc(Cl)cc2)ccc(=O)c1O
InChIInChI=1S/C15H11ClN2O3/c1-9(19)13-8-12(6-7-14(20)15(13)21)18-17-11-4-2-10(16)3-5-11/h2-8H,1H3,(H,20,21)/b18-17+
InChIKeyQJHVUQMLQANJCR-ISLYRVAYSA-N
XLogP4.02
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 135818800) is 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is CC(=O)c1cc(/N=N/c2ccc(Cl)cc2)ccc(=O)c1O.
What is the InChIKey of 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is QJHVUQMLQANJCR-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-9(19)13-8-12(6-7-14(20)15(13)21)18-17-11-4-2-10(16)3-5-11/h2-8H,1H3,(H,20,21)/b18-17+.
What are the key properties of 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one?
3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 302.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[(4-chlorophenyl)diazenyl]-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 135818800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).