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

C17H12N2O7 — CID 1359284

IUPAC3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C17H12N2O7/c20-15(21)7-8-18-16(22)13-6-5-12(9-14(13)17(18)23)26-11-3-1-10(2-4-11)19(24)25/h1-6,9H,7-8H2,(H,20,21)
InChIKeyBICJQBMBVLSMSX-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.46
Rot. Bonds6

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

3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 1359284) has the molecular formula C17H12N2O7 and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID1359284
Molecular FormulaC17H12N2O7
Molecular Weight356.29 g/mol
Exact Mass356.06
IUPAC Name3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C17H12N2O7/c20-15(21)7-8-18-16(22)13-6-5-12(9-14(13)17(18)23)26-11-3-1-10(2-4-11)19(24)25/h1-6,9H,7-8H2,(H,20,21)
InChIKeyBICJQBMBVLSMSX-UHFFFAOYSA-N
XLogP2.46
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.46
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 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid (CID 1359284) is 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O.
What is the InChIKey of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is BICJQBMBVLSMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O7/c20-15(21)7-8-18-16(22)13-6-5-12(9-14(13)17(18)23)26-11-3-1-10(2-4-11)19(24)25/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 356.29 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 1359284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).