2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

C15H18N2O5 — CID 110448981

IUPAC2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CC(OC)OC)C2C#N
InChIInChI=1S/C15H18N2O5/c1-19-9-5-10-14(12(6-9)20-2)11(7-16)17(15(10)18)8-13(21-3)22-4/h5-6,11,13H,8H2,1-4H3
InChIKeyOUMQNMRJAZGDTO-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.34
Rot. Bonds6

About 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448981) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448981
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CC(OC)OC)C2C#N
InChIInChI=1S/C15H18N2O5/c1-19-9-5-10-14(12(6-9)20-2)11(7-16)17(15(10)18)8-13(21-3)22-4/h5-6,11,13H,8H2,1-4H3
InChIKeyOUMQNMRJAZGDTO-UHFFFAOYSA-N
XLogP1.34
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448981) is 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(OC)c2c(c1)C(=O)N(CC(OC)OC)C2C#N.
What is the InChIKey of 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is OUMQNMRJAZGDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-19-9-5-10-14(12(6-9)20-2)11(7-16)17(15(10)18)8-13(21-3)22-4/h5-6,11,13H,8H2,1-4H3.
What are the key properties of 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 306.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).