7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one

C14H12N2O4 — CID 112522716

IUPAC7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one
SMILESCc1coc(C)c1C(=O)n1c(=O)oc2c(N)cccc21
InChIInChI=1S/C14H12N2O4/c1-7-6-19-8(2)11(7)13(17)16-10-5-3-4-9(15)12(10)20-14(16)18/h3-6H,15H2,1-2H3
InChIKeyBKAHHAVKXFRZOE-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.08
Rot. Bonds1

About 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one

7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 112522716) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one
PubChem CID112522716
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one
SMILESCc1coc(C)c1C(=O)n1c(=O)oc2c(N)cccc21
InChIInChI=1S/C14H12N2O4/c1-7-6-19-8(2)11(7)13(17)16-10-5-3-4-9(15)12(10)20-14(16)18/h3-6H,15H2,1-2H3
InChIKeyBKAHHAVKXFRZOE-UHFFFAOYSA-N
XLogP2.08
TPSA91.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one (CID 112522716) is 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one is Cc1coc(C)c1C(=O)n1c(=O)oc2c(N)cccc21.
What is the InChIKey of 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is BKAHHAVKXFRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-7-6-19-8(2)11(7)13(17)16-10-5-3-4-9(15)12(10)20-14(16)18/h3-6H,15H2,1-2H3.
What are the key properties of 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one?
7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 272.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(2,4-dimethylfuran-3-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 112522716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).