[2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate

C17H13NO4 — CID 745995

IUPAC[2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1
InChIInChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-18-15-9-12(21-11(2)19)7-8-14(15)17(20)22-16/h3-9H,1-2H3
InChIKeyQEWGXGMQJNXGMV-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.09
Rot. Bonds2

About [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate

[2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate (PubChem CID 745995) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate
PubChem CID745995
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name[2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1
InChIInChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-18-15-9-12(21-11(2)19)7-8-14(15)17(20)22-16/h3-9H,1-2H3
InChIKeyQEWGXGMQJNXGMV-UHFFFAOYSA-N
XLogP3.09
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Iodophenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
CID 634264
2-(4-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 708717
2-Ethoxy-7-methoxy-5-methyl-3,1-benzoxazin-4-one
CID 14207563
[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 5291337
4-[(E)-2-(4-oxo-4H-3,1-benzoxazin-2-yl)ethenyl]phenyl acetate
CID 5718167
4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl acetate
CID 741510
2-(4-ethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 714792
4-oxo-2-phenyl-4H-3,1-benzoxazin-7-yl acetate
CID 683406
2-(4-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-7-yl acetate
CID 692758
4-(4-Oxo-3,1-benzoxazin-2-YL)phenyl propanoate
CID 976535
6-ethoxy-7-methoxy-2-(2-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 25400592
6,7-dimethoxy-2-(2-methylphenyl)-4H-3,1-benzoxazin-4-one
CID 714759

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
The IUPAC name of [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate (CID 745995) is [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate.
What is the SMILES notation for [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
The canonical SMILES for [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate is CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3C)nc2c1.
What is the InChIKey of [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
The InChIKey is QEWGXGMQJNXGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-18-15-9-12(21-11(2)19)7-8-14(15)17(20)22-16/h3-9H,1-2H3.
What are the key properties of [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
[2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate has a molecular weight of 295.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate is sourced from PubChem (CID 745995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).