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

C16H10N2O7 — CID 869604

IUPAC2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H10N2O7/c19-14(20)8-17-15(21)12-5-4-11(7-13(12)16(17)22)25-10-3-1-2-9(6-10)18(23)24/h1-7H,8H2,(H,19,20)
InChIKeyXMGPSFDLTPNHOU-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.07
Rot. Bonds5

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

2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 869604) has the molecular formula C16H10N2O7 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID869604
Molecular FormulaC16H10N2O7
Molecular Weight342.26 g/mol
Exact Mass342.05
IUPAC Name2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H10N2O7/c19-14(20)8-17-15(21)12-5-4-11(7-13(12)16(17)22)25-10-3-1-2-9(6-10)18(23)24/h1-7H,8H2,(H,19,20)
InChIKeyXMGPSFDLTPNHOU-UHFFFAOYSA-N
XLogP2.07
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.07
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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Related Compounds

3-[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1359284
Stk156605
CID 2264883
5-(4-Nitrophenoxy)-1H-isoindole-1,3(2H)-dione
CID 867501
5-(3-aminophenoxy)-2-(tetrahydrofuran-2-ylmethyl)-1H-isoindole-1,3(2H)-dione
CID 3629261
2-(2-Hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 689734
[5-(4-methylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 753410
4-{[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]methyl}benzoic acid
CID 1365399
3-{5-[3-(acetylamino)phenoxy]-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl}propanoic acid
CID 2233919
2-[5-(4-Nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
CID 869832
2-[2-(4-Methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione
CID 7548995
2-{5-[2-(Carboxymethyl)-1,3-dioxobenzo[c]azolin-5-yloxy]-1,3-dioxobenzo[c]azol in-2-yl}acetic acid
CID 3147210
2-(2-Hydroxyphenyl)-5-(3-nitrophenoxy)isoindoline-1,3-dione
CID 1206268

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (CID 869604) is 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is O=C(O)CN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is XMGPSFDLTPNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O7/c19-14(20)8-17-15(21)12-5-4-11(7-13(12)16(17)22)25-10-3-1-2-9(6-10)18(23)24/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 342.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 869604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).