[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate

C20H12N2O6 — CID 1098906

IUPAC[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O6/c1-11(23)28-13-7-5-12(6-8-13)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3
InChIKeyVBSBLNFVVXXVQZ-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.47
Rot. Bonds3

About [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate

[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate (PubChem CID 1098906) has the molecular formula C20H12N2O6 and a molecular weight of 376.32 g/mol. Its IUPAC name is [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate
PubChem CID1098906
Molecular FormulaC20H12N2O6
Molecular Weight376.32 g/mol
Exact Mass376.07
IUPAC Name[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H12N2O6/c1-11(23)28-13-7-5-12(6-8-13)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3
InChIKeyVBSBLNFVVXXVQZ-UHFFFAOYSA-N
XLogP3.47
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate?
The IUPAC name of [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate (CID 1098906) is [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate?
The canonical SMILES for [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate?
The InChIKey is VBSBLNFVVXXVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O6/c1-11(23)28-13-7-5-12(6-8-13)21-19(24)15-4-2-3-14-17(22(26)27)10-9-16(18(14)15)20(21)25/h2-10H,1H3.
What are the key properties of [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate?
[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate has a molecular weight of 376.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl] acetate is sourced from PubChem (CID 1098906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).