4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid

C22H12N2O7 — CID 1381922

IUPAC4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
InChIInChI=1S/C22H12N2O7/c25-19(13-2-1-3-16(10-13)24(30)31)14-6-9-17-18(11-14)21(27)23(20(17)26)15-7-4-12(5-8-15)22(28)29/h1-11H,(H,28,29)
InChIKeyRSKKIIOBPZIHBA-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.32
Rot. Bonds5

About 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid

4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 1381922) has the molecular formula C22H12N2O7 and a molecular weight of 416.35 g/mol. Its IUPAC name is 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID1381922
Molecular FormulaC22H12N2O7
Molecular Weight416.35 g/mol
Exact Mass416.06
IUPAC Name4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1
InChIInChI=1S/C22H12N2O7/c25-19(13-2-1-3-16(10-13)24(30)31)14-6-9-17-18(11-14)21(27)23(20(17)26)15-7-4-12(5-8-15)22(28)29/h1-11H,(H,28,29)
InChIKeyRSKKIIOBPZIHBA-UHFFFAOYSA-N
XLogP3.32
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid (CID 1381922) is 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1.
What is the InChIKey of 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is RSKKIIOBPZIHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O7/c25-19(13-2-1-3-16(10-13)24(30)31)14-6-9-17-18(11-14)21(27)23(20(17)26)15-7-4-12(5-8-15)22(28)29/h1-11H,(H,28,29).
What are the key properties of 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid?
4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 416.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-nitrobenzoyl)-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 1381922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).