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

C16H10N2O6 — CID 692758

IUPAC[2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C16H10N2O6/c1-9(19)23-12-6-7-13-14(8-12)17-15(24-16(13)20)10-2-4-11(5-3-10)18(21)22/h2-8H,1H3
InChIKeyLYONAYXAKCVJPW-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.69
Rot. Bonds3

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

[2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate (PubChem CID 692758) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate
PubChem CID692758
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name[2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C16H10N2O6/c1-9(19)23-12-6-7-13-14(8-12)17-15(24-16(13)20)10-2-4-11(5-3-10)18(21)22/h2-8H,1H3
InChIKeyLYONAYXAKCVJPW-UHFFFAOYSA-N
XLogP2.69
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.69
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-(4-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 708717
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
Acetic acid [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] ester
CID 745995
4-(4-Oxo-4H-3,1-benzoxazin-2-YL)phenyl propanoate
CID 976535
2-(4-propoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 3149815
4-(8-methyl-4-oxo-4H-3,1-benzoxazin-2-yl)phenyl acetate
CID 683242
6,7-dimethoxy-2-(3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 714761
Ethyl 4-[(4-nitrobenzyl)oxy]benzoate
CID 2725616
4-(3-Carboxyphenoxy)-2-nitrobenzoic acid
CID 246535

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
The IUPAC name of [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate (CID 692758) is [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate.
What is the SMILES notation for [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
The canonical SMILES for [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate is CC(=O)Oc1ccc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
The InChIKey is LYONAYXAKCVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c1-9(19)23-12-6-7-13-14(8-12)17-15(24-16(13)20)10-2-4-11(5-3-10)18(21)22/h2-8H,1H3.
What are the key properties of [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate?
[2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate has a molecular weight of 326.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-4-oxo-3,1-benzoxazin-7-yl] acetate is sourced from PubChem (CID 692758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).