2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile

C16H16N4O2 — CID 110448223

IUPAC2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)N(CCCn1ccnc1)C2=O
InChIInChI=1S/C16H16N4O2/c1-22-12-3-4-13-14(9-12)15(10-17)20(16(13)21)7-2-6-19-8-5-18-11-19/h3-5,8-9,11,15H,2,6-7H2,1H3
InChIKeyHYWYTRPKHOSOMB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.00
Rot. Bonds5

About 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile

2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448223) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448223
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)N(CCCn1ccnc1)C2=O
InChIInChI=1S/C16H16N4O2/c1-22-12-3-4-13-14(9-12)15(10-17)20(16(13)21)7-2-6-19-8-5-18-11-19/h3-5,8-9,11,15H,2,6-7H2,1H3
InChIKeyHYWYTRPKHOSOMB-UHFFFAOYSA-N
XLogP2.00
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448035
2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448738
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1112620
(4E,5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98113151
2-(2,5-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 2927123
2-(2-fluoro-5-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)imidazole
CID 56760532
(4E,5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98323356
(5S)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1119716
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5443989
(4E)-4-[cyclopenta-1,3-dien-1-yl(hydroxy)methylidene]-5-(2,4-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 58257312
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,5-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 41031179
1-[2-(3-imidazol-1-ylpropoxy)-4-methoxyphenyl]ethanone
CID 82001062

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110448223) is 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1ccc2c(c1)C(C#N)N(CCCn1ccnc1)C2=O.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is HYWYTRPKHOSOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-12-3-4-13-14(9-12)15(10-17)20(16(13)21)7-2-6-19-8-5-18-11-19/h3-5,8-9,11,15H,2,6-7H2,1H3.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 296.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).