4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid

C18H14N2O7 — CID 1300229

IUPAC4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C18H14N2O7/c21-16(22)5-2-8-19-17(23)14-7-6-13(10-15(14)18(19)24)27-12-4-1-3-11(9-12)20(25)26/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,22)
InChIKeyAUPJYDYZHVQFBI-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.85
Rot. Bonds7

About 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid

4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid (PubChem CID 1300229) has the molecular formula C18H14N2O7 and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid
PubChem CID1300229
Molecular FormulaC18H14N2O7
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C18H14N2O7/c21-16(22)5-2-8-19-17(23)14-7-6-13(10-15(14)18(19)24)27-12-4-1-3-11(9-12)20(25)26/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,22)
InChIKeyAUPJYDYZHVQFBI-UHFFFAOYSA-N
XLogP2.85
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.85
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-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid (CID 1300229) is 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid?
The InChIKey is AUPJYDYZHVQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7/c21-16(22)5-2-8-19-17(23)14-7-6-13(10-15(14)18(19)24)27-12-4-1-3-11(9-12)20(25)26/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,22).
What are the key properties of 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid?
4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid has a molecular weight of 370.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]butanoic acid is sourced from PubChem (CID 1300229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).