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

C16H16N4O — CID 110448035

IUPAC2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)N(CCCn1ccnc1)C2=O
InChIInChI=1S/C16H16N4O/c1-12-3-4-13-14(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
InChIKeyXXRIKSUGHRMAKE-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.30
Rot. Bonds4

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

2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448035) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448035
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)N(CCCn1ccnc1)C2=O
InChIInChI=1S/C16H16N4O/c1-12-3-4-13-14(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
InChIKeyXXRIKSUGHRMAKE-UHFFFAOYSA-N
XLogP2.30
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-imidazol-1-ylpropyl)-6-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448223
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448738
6-methyl-3-oxo-2-[2-(1,3-thiazol-2-yl)ethyl]-1H-isoindole-1-carbonitrile
CID 110448037
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 110448015
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
4-ethyl-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 123225684
2-(3-imidazol-1-ylpropyl)-5-[2-(3-imidazol-1-ylpropyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 17296157
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6266946
(1R)-1-(4-tert-butylphenyl)-2-(3-imidazol-1-ylpropyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 26741909

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448035) is 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile is Cc1ccc2c(c1)C(C#N)N(CCCn1ccnc1)C2=O.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is XXRIKSUGHRMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-3-4-13-14(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-methyl-3-oxo-1H-isoindole-1-carbonitrile?
2-(3-imidazol-1-ylpropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.30, 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)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).