6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one

C14H12N2O3 — CID 115425878

IUPAC6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1Oc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C14H12N2O3/c1-8-4-2-3-5-11(8)18-12-7-10-13(6-9(12)15)19-14(17)16-10/h2-7H,15H2,1H3,(H,16,17)
InChIKeyWHZGVBODXMBWRU-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.80
Rot. Bonds2

About 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one

6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 115425878) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one
PubChem CID115425878
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one
SMILESCc1ccccc1Oc1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C14H12N2O3/c1-8-4-2-3-5-11(8)18-12-7-10-13(6-9(12)15)19-14(17)16-10/h2-7H,15H2,1H3,(H,16,17)
InChIKeyWHZGVBODXMBWRU-UHFFFAOYSA-N
XLogP2.80
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one (CID 115425878) is 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one is Cc1ccccc1Oc1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is WHZGVBODXMBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-8-4-2-3-5-11(8)18-12-7-10-13(6-9(12)15)19-14(17)16-10/h2-7H,15H2,1H3,(H,16,17).
What are the key properties of 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 256.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).