4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid

C15H8N2O6 — CID 3090009

IUPAC4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C15H8N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-7H,(H,20,21)
InChIKeyKIXLEFNFHOAVJO-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.09
Rot. Bonds3

About 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid

4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 3090009) has the molecular formula C15H8N2O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID3090009
Molecular FormulaC15H8N2O6
Molecular Weight312.24 g/mol
Exact Mass312.04
IUPAC Name4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C15H8N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-7H,(H,20,21)
InChIKeyKIXLEFNFHOAVJO-UHFFFAOYSA-N
XLogP2.09
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.09
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 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid (CID 3090009) is 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is KIXLEFNFHOAVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-7H,(H,20,21).
What are the key properties of 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?
4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 312.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 3090009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).