3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

C15H13NO4 — CID 54588508

IUPAC3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3cc(O)ccc3O)c2c1
InChIInChI=1S/C15H13NO4/c1-9-2-5-14-12(6-9)16(15(19)20-14)8-10-7-11(17)3-4-13(10)18/h2-7,17-18H,8H2,1H3
InChIKeyCYXIMPARGITFQN-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.36
Rot. Bonds2

About 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 54588508) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID54588508
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3cc(O)ccc3O)c2c1
InChIInChI=1S/C15H13NO4/c1-9-2-5-14-12(6-9)16(15(19)20-14)8-10-7-11(17)3-4-13(10)18/h2-7,17-18H,8H2,1H3
InChIKeyCYXIMPARGITFQN-UHFFFAOYSA-N
XLogP2.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 54588508) is 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(Cc3cc(O)ccc3O)c2c1.
What is the InChIKey of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is CYXIMPARGITFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-9-2-5-14-12(6-9)16(15(19)20-14)8-10-7-11(17)3-4-13(10)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 271.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 54588508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).