[2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate

C19H11N3O8 — CID 1026092

IUPAC[2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)oc(=O)c2c1
InChIInChI=1S/C19H11N3O8/c1-9(23)29-11-3-5-15-14(7-11)19(26)30-16(20-15)8-21-17(24)12-4-2-10(22(27)28)6-13(12)18(21)25/h2-7H,8H2,1H3
InChIKeyRGGSQGDMHONFHH-UHFFFAOYSA-N
MW409.31 g/mol
LogP1.82
Rot. Bonds4

About [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate

[2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (PubChem CID 1026092) has the molecular formula C19H11N3O8 and a molecular weight of 409.31 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
PubChem CID1026092
Molecular FormulaC19H11N3O8
Molecular Weight409.31 g/mol
Exact Mass409.05
IUPAC Name[2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
SMILESCC(=O)Oc1ccc2nc(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)oc(=O)c2c1
InChIInChI=1S/C19H11N3O8/c1-9(23)29-11-3-5-15-14(7-11)19(26)30-16(20-15)8-21-17(24)12-4-2-10(22(27)28)6-13(12)18(21)25/h2-7H,8H2,1H3
InChIKeyRGGSQGDMHONFHH-UHFFFAOYSA-N
XLogP1.82
TPSA149.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The IUPAC name of [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate (CID 1026092) is [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate.
What is the SMILES notation for [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The canonical SMILES for [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is CC(=O)Oc1ccc2nc(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)oc(=O)c2c1.
What is the InChIKey of [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
The InChIKey is RGGSQGDMHONFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O8/c1-9(23)29-11-3-5-15-14(7-11)19(26)30-16(20-15)8-21-17(24)12-4-2-10(22(27)28)6-13(12)18(21)25/h2-7H,8H2,1H3.
What are the key properties of [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate?
[2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate has a molecular weight of 409.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate is sourced from PubChem (CID 1026092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).