2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate

C16H11N2O5- — CID 8545542

IUPAC2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate
SMILESNc1cccc(Oc2ccc3c(c2)C(=O)N(CC(=O)[O-])C3=O)c1
InChIInChI=1S/C16H12N2O5/c17-9-2-1-3-10(6-9)23-11-4-5-12-13(7-11)16(22)18(15(12)21)8-14(19)20/h1-7H,8,17H2,(H,19,20)/p-1
InChIKeyZVHNSDWXHNEEJB-UHFFFAOYSA-M
MW311.27 g/mol
LogP0.41
Rot. Bonds4

About 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate

2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate (PubChem CID 8545542) has the molecular formula C16H11N2O5- and a molecular weight of 311.27 g/mol. Its IUPAC name is 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate.

Molecular Properties

Compound Name2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate
PubChem CID8545542
Molecular FormulaC16H11N2O5-
Molecular Weight311.27 g/mol
Exact Mass311.07
IUPAC Name2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate
SMILESNc1cccc(Oc2ccc3c(c2)C(=O)N(CC(=O)[O-])C3=O)c1
InChIInChI=1S/C16H12N2O5/c17-9-2-1-3-10(6-9)23-11-4-5-12-13(7-11)16(22)18(15(12)21)8-14(19)20/h1-7H,8,17H2,(H,19,20)/p-1
InChIKeyZVHNSDWXHNEEJB-UHFFFAOYSA-M
XLogP0.41
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
5-(3-aminophenoxy)-2-(3-chlorophenyl)isoindole-1,3-dione
CID 2230936
3-[4-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]benzoate
CID 4081510
5-(3-aminophenoxy)-2-naphthalen-2-ylisoindole-1,3-dione
CID 23739421
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
ethyl 2-[5-[4-(4-fluorophenoxy)phenoxy]-1,3-dioxoisoindol-2-yl]acetate
CID 66712997
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
5-(4-aminophenoxy)-2-(2-methylpropyl)isoindole-1,3-dione
CID 8545276
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-[4-[3-(3-aminophenoxy)phenyl]phenoxy]aniline
CID 18381163
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate?
The IUPAC name of 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate (CID 8545542) is 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate.
What is the SMILES notation for 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate?
The canonical SMILES for 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate is Nc1cccc(Oc2ccc3c(c2)C(=O)N(CC(=O)[O-])C3=O)c1.
What is the InChIKey of 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate?
The InChIKey is ZVHNSDWXHNEEJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O5/c17-9-2-1-3-10(6-9)23-11-4-5-12-13(7-11)16(22)18(15(12)21)8-14(19)20/h1-7H,8,17H2,(H,19,20)/p-1.
What are the key properties of 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate?
2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate has a molecular weight of 311.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-aminophenoxy)-1,3-dioxoisoindol-2-yl]acetate is sourced from PubChem (CID 8545542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).