4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione

C17H14N2O4 — CID 2455582

IUPAC4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione
SMILESCc1ccccc1OCC(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C17H14N2O4/c1-10-5-2-3-8-13(10)23-9-14(20)19-16(21)11-6-4-7-12(18)15(11)17(19)22/h2-8H,9,18H2,1H3
InChIKeyHNNNPNXQCMXWGI-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.78
Rot. Bonds3

About 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione

4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione (PubChem CID 2455582) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione
PubChem CID2455582
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione
SMILESCc1ccccc1OCC(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C17H14N2O4/c1-10-5-2-3-8-13(10)23-9-14(20)19-16(21)11-6-4-7-12(18)15(11)17(19)22/h2-8H,9,18H2,1H3
InChIKeyHNNNPNXQCMXWGI-UHFFFAOYSA-N
XLogP1.78
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione (CID 2455582) is 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione is Cc1ccccc1OCC(=O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione?
The InChIKey is HNNNPNXQCMXWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-5-2-3-8-13(10)23-9-14(20)19-16(21)11-6-4-7-12(18)15(11)17(19)22/h2-8H,9,18H2,1H3.
What are the key properties of 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione?
4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione has a molecular weight of 310.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(2-methylphenoxy)acetyl]isoindole-1,3-dione is sourced from PubChem (CID 2455582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).