3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

C19H10N2O6 — CID 1364932

IUPAC3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C19H10N2O6/c22-17-13-6-2-5-12-15(21(26)27)8-7-14(16(12)13)18(23)20(17)11-4-1-3-10(9-11)19(24)25/h1-9H,(H,24,25)
InChIKeyMBWNROSGDJVDBX-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.25
Rot. Bonds3

About 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 1364932) has the molecular formula C19H10N2O6 and a molecular weight of 362.30 g/mol. Its IUPAC name is 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID1364932
Molecular FormulaC19H10N2O6
Molecular Weight362.30 g/mol
Exact Mass362.05
IUPAC Name3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1
InChIInChI=1S/C19H10N2O6/c22-17-13-6-2-5-12-15(21(26)27)8-7-14(16(12)13)18(23)20(17)11-4-1-3-10(9-11)19(24)25/h1-9H,(H,24,25)
InChIKeyMBWNROSGDJVDBX-UHFFFAOYSA-N
XLogP3.25
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 1364932) is 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1.
What is the InChIKey of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is MBWNROSGDJVDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O6/c22-17-13-6-2-5-12-15(21(26)27)8-7-14(16(12)13)18(23)20(17)11-4-1-3-10(9-11)19(24)25/h1-9H,(H,24,25).
What are the key properties of 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 362.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 1364932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).