2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one

C17H17NO3 — CID 82228664

IUPAC2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CC2Oc3cc(O)ccc3NC2=O)c1C
InChIInChI=1S/C17H17NO3/c1-10-4-3-5-12(11(10)2)8-16-17(20)18-14-7-6-13(19)9-15(14)21-16/h3-7,9,16,19H,8H2,1-2H3,(H,18,20)
InChIKeySEPSAPORUCLVLA-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.95
Rot. Bonds2

About 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one

2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 82228664) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID82228664
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CC2Oc3cc(O)ccc3NC2=O)c1C
InChIInChI=1S/C17H17NO3/c1-10-4-3-5-12(11(10)2)8-16-17(20)18-14-7-6-13(19)9-15(14)21-16/h3-7,9,16,19H,8H2,1-2H3,(H,18,20)
InChIKeySEPSAPORUCLVLA-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

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228625
2-[(2,3-dimethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229239
6-hydroxy-2-[(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228731
2-[(3,4-dimethylphenyl)methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228709
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
2-[(2,3-dimethylphenyl)methyl]-4-ethyl-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229483
6-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229249
2-[[4-(dimethylamino)phenyl]methyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228734
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032
6-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228714
7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228638
6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228611

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one (CID 82228664) is 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one is Cc1cccc(CC2Oc3cc(O)ccc3NC2=O)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is SEPSAPORUCLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-4-3-5-12(11(10)2)8-16-17(20)18-14-7-6-13(19)9-15(14)21-16/h3-7,9,16,19H,8H2,1-2H3,(H,18,20).
What are the key properties of 2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one?
2-[(2,3-dimethylphenyl)methyl]-7-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-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).