[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate

C17H12N2O6 — CID 752378

IUPAC[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3cccc([N+](=O)[O-])c3C)oc(=O)c2c1
InChIInChI=1S/C17H12N2O6/c1-9-12(4-3-5-15(9)19(22)23)16-18-14-7-6-11(24-10(2)20)8-13(14)17(21)25-16/h3-8H,1-2H3
InChIKeyQLFGUZYENLIHIC-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.00
Rot. Bonds3

About [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 752378) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID752378
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(-c3cccc([N+](=O)[O-])c3C)oc(=O)c2c1
InChIInChI=1S/C17H12N2O6/c1-9-12(4-3-5-15(9)19(22)23)16-18-14-7-6-11(24-10(2)20)8-13(14)17(21)25-16/h3-8H,1-2H3
InChIKeyQLFGUZYENLIHIC-UHFFFAOYSA-N
XLogP3.00
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 2915188
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
4-(difluoromethyl)-2-(2-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 1274423
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
6-methoxy-2-(2-methylphenyl)-3,1-benzoxazin-4-one
CID 10400770
(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 789612
methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
CID 102242119
(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
CID 2228792

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 752378) is [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(-c3cccc([N+](=O)[O-])c3C)oc(=O)c2c1.
What is the InChIKey of [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is QLFGUZYENLIHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-9-12(4-3-5-15(9)19(22)23)16-18-14-7-6-11(24-10(2)20)8-13(14)17(21)25-16/h3-8H,1-2H3.
What are the key properties of [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 340.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 752378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).