2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione

C17H14N2O6 — CID 7548995

IUPAC2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione
SMILESCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O6/c1-24-11-6-7-15(14(10-11)19(22)23)25-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3
InChIKeyMYQMQOYYEOPWRY-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione

2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione (PubChem CID 7548995) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione
PubChem CID7548995
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione
SMILESCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O6/c1-24-11-6-7-15(14(10-11)19(22)23)25-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3
InChIKeyMYQMQOYYEOPWRY-UHFFFAOYSA-N
XLogP2.28
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
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

CID 25267010
CID 25267010
CID 25271206
CID 25271206
CID 879259
CID 879259
CID 310867
CID 310867
CID 824082
CID 824082
CID 1115319
CID 1115319
CID 2416790
CID 2416790
CID 15050916
CID 15050916
CID 46927980
CID 46927980
CID 49864000
CID 49864000
CID 49864028
CID 49864028
CID 4783262
CID 4783262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione (CID 7548995) is 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione is COc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is MYQMQOYYEOPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-24-11-6-7-15(14(10-11)19(22)23)25-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 342.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-nitrophenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 7548995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).