2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C17H17NO3 — CID 82228709

IUPAC2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(O)cc3NC2=O)cc1C
InChIInChI=1S/C17H17NO3/c1-10-3-4-12(7-11(10)2)8-16-17(20)18-14-9-13(19)5-6-15(14)21-16/h3-7,9,16,19H,8H2,1-2H3,(H,18,20)
InChIKeyMRLRLUSSIBSGLA-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.95
Rot. Bonds2

About 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 82228709) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID82228709
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CC2Oc3ccc(O)cc3NC2=O)cc1C
InChIInChI=1S/C17H17NO3/c1-10-3-4-12(7-11(10)2)8-16-17(20)18-14-9-13(19)5-6-15(14)21-16/h3-7,9,16,19H,8H2,1-2H3,(H,18,20)
InChIKeyMRLRLUSSIBSGLA-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 82228709) is 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is Cc1ccc(CC2Oc3ccc(O)cc3NC2=O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is MRLRLUSSIBSGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-3-4-12(7-11(10)2)8-16-17(20)18-14-9-13(19)5-6-15(14)21-16/h3-7,9,16,19H,8H2,1-2H3,(H,18,20).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).