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

C18H12N2O6 — CID 2915188

IUPAC[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(C=Cc3cccc([N+](=O)[O-])c3)oc(=O)c2c1
InChIInChI=1S/C18H12N2O6/c1-11(21)25-14-6-7-16-15(10-14)18(22)26-17(19-16)8-5-12-3-2-4-13(9-12)20(23)24/h2-10H,1H3
InChIKeyRWVCGTIROMAYAD-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.19
Rot. Bonds4

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

[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 2915188) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID2915188
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(C=Cc3cccc([N+](=O)[O-])c3)oc(=O)c2c1
InChIInChI=1S/C18H12N2O6/c1-11(21)25-14-6-7-16-15(10-14)18(22)26-17(19-16)8-5-12-3-2-4-13(9-12)20(23)24/h2-10H,1H3
InChIKeyRWVCGTIROMAYAD-UHFFFAOYSA-N
XLogP3.19
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.19
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-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 626222
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 752378
4-[6-methoxy-2-[(Z)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 124644744
2-[2-(4-nitrophenyl)ethenyl]-6-[[2-[2-(4-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl]methyl]-3,1-benzoxazin-4-one
CID 3106708
2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
CID 54292298
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 9321741
6-iodo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-4-one
CID 53329594
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
[2-(diethylamino)-1,3-benzothiazol-6-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 78737698

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 2915188) is [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(C=Cc3cccc([N+](=O)[O-])c3)oc(=O)c2c1.
What is the InChIKey of [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is RWVCGTIROMAYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6/c1-11(21)25-14-6-7-16-15(10-14)18(22)26-17(19-16)8-5-12-3-2-4-13(9-12)20(23)24/h2-10H,1H3.
What are the key properties of [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 352.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrophenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 2915188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).