4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one

C16H13N3O2 — CID 5101858

IUPAC4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
SMILESCc1ccc(/N=N/c2c(-c3ccccc3)[nH]oc2=O)cc1
InChIInChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)17-18-15-14(19-21-16(15)20)12-5-3-2-4-6-12/h2-10,19H,1H3/b18-17+
InChIKeyKCFJKBREFUTNLC-ISLYRVAYSA-N
MW279.30 g/mol
LogP4.36
Rot. Bonds3

About 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one

4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one (PubChem CID 5101858) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
PubChem CID5101858
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one
SMILESCc1ccc(/N=N/c2c(-c3ccccc3)[nH]oc2=O)cc1
InChIInChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)17-18-15-14(19-21-16(15)20)12-5-3-2-4-6-12/h2-10,19H,1H3/b18-17+
InChIKeyKCFJKBREFUTNLC-ISLYRVAYSA-N
XLogP4.36
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.36
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 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one (CID 5101858) is 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one is Cc1ccc(/N=N/c2c(-c3ccccc3)[nH]oc2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
The InChIKey is KCFJKBREFUTNLC-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-7-9-13(10-8-11)17-18-15-14(19-21-16(15)20)12-5-3-2-4-6-12/h2-10,19H,1H3/b18-17+.
What are the key properties of 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one?
4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one has a molecular weight of 279.30 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)diazenyl]-3-phenyl-2H-1,2-oxazol-5-one is sourced from PubChem (CID 5101858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).