2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile

C19H16N4O — CID 110448738

IUPAC2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
SMILESN#CC1c2ccc3ccccc3c2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C19H16N4O/c20-12-17-16-7-6-14-4-1-2-5-15(14)18(16)19(24)23(17)10-3-9-22-11-8-21-13-22/h1-2,4-8,11,13,17H,3,9-10H2
InChIKeyWMTNCJDOBGKFMS-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.15
Rot. Bonds4

About 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile

2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile (PubChem CID 110448738) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
PubChem CID110448738
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
SMILESN#CC1c2ccc3ccccc3c2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C19H16N4O/c20-12-17-16-7-6-14-4-1-2-5-15(14)18(16)19(24)23(17)10-3-9-22-11-8-21-13-22/h1-2,4-8,11,13,17H,3,9-10H2
InChIKeyWMTNCJDOBGKFMS-UHFFFAOYSA-N
XLogP3.15
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448223
1-(3-imidazol-1-ylpropyl)-4,5-bis(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 123857939
2-(2-fluorophenyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448726
2-(3-imidazol-1-ylpropyl)-3-oxo-N-(2-phenylethyl)-1H-benzo[de]isoquinoline-1-carboxamide
CID 10765464
3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 22466842
5-(hydroxymethyl)-1-(3-imidazol-1-ylpropyl)-4-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 123495559
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 71514901
1-[3-(1-chloronaphthalen-2-yl)oxypropyl]imidazole
CID 2994656
1-(3-imidazol-1-ylpropyl)-4-(1H-indol-3-yl)-5-propylpyrrolidine-2,3-dione
CID 123264300
N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
CID 4637422
3-[1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-naphthalen-1-ylpyrrole-2,5-dione
CID 155534982

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile (CID 110448738) is 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile is N#CC1c2ccc3ccccc3c2C(=O)N1CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile?
The InChIKey is WMTNCJDOBGKFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-12-17-16-7-6-14-4-1-2-5-15(14)18(16)19(24)23(17)10-3-9-22-11-8-21-13-22/h1-2,4-8,11,13,17H,3,9-10H2.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile?
2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile is sourced from PubChem (CID 110448738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).