5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one

C16H14N2O2 — CID 166323730

IUPAC5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1c(/C=C/c2cccc(N)c2)ccc2oc(=O)[nH]c12
InChIInChI=1S/C16H14N2O2/c1-10-12(6-5-11-3-2-4-13(17)9-11)7-8-14-15(10)18-16(19)20-14/h2-9H,17H2,1H3,(H,18,19)/b6-5+
InChIKeyIVSNATIYWMCCDT-AATRIKPKSA-N
MW266.30 g/mol
LogP3.18
Rot. Bonds2

About 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one

5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 166323730) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one
PubChem CID166323730
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1c(/C=C/c2cccc(N)c2)ccc2oc(=O)[nH]c12
InChIInChI=1S/C16H14N2O2/c1-10-12(6-5-11-3-2-4-13(17)9-11)7-8-14-15(10)18-16(19)20-14/h2-9H,17H2,1H3,(H,18,19)/b6-5+
InChIKeyIVSNATIYWMCCDT-AATRIKPKSA-N
XLogP3.18
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one (CID 166323730) is 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one is Cc1c(/C=C/c2cccc(N)c2)ccc2oc(=O)[nH]c12.
What is the InChIKey of 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is IVSNATIYWMCCDT-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-10-12(6-5-11-3-2-4-13(17)9-11)7-8-14-15(10)18-16(19)20-14/h2-9H,17H2,1H3,(H,18,19)/b6-5+.
What are the key properties of 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one?
5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 266.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-aminophenyl)ethenyl]-4-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 166323730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).