5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one

C15H12N2O3 — CID 116837252

IUPAC5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C3COc4ccccc4N3)ccc2o1
InChIInChI=1S/C15H12N2O3/c18-15-17-11-7-9(5-6-14(11)20-15)12-8-19-13-4-2-1-3-10(13)16-12/h1-7,12,16H,8H2,(H,17,18)
InChIKeyDERJKSPRVMBNDI-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.67
Rot. Bonds1

About 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one

5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 116837252) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one
PubChem CID116837252
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(C3COc4ccccc4N3)ccc2o1
InChIInChI=1S/C15H12N2O3/c18-15-17-11-7-9(5-6-14(11)20-15)12-8-19-13-4-2-1-3-10(13)16-12/h1-7,12,16H,8H2,(H,17,18)
InChIKeyDERJKSPRVMBNDI-UHFFFAOYSA-N
XLogP2.67
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one (CID 116837252) is 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(C3COc4ccccc4N3)ccc2o1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is DERJKSPRVMBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15-17-11-7-9(5-6-14(11)20-15)12-8-19-13-4-2-1-3-10(13)16-12/h1-7,12,16H,8H2,(H,17,18).
What are the key properties of 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one?
5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 268.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116837252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).