4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile

C17H17N3 — CID 137374490

IUPAC4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C17H17N3/c18-9-12-5-7-13(8-6-12)17-15-4-2-1-3-14(15)16-10-19-11-20(16)17/h1-4,10-13,17H,5-8H2
InChIKeyVSPAEUZOSYWSMM-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.78
Rot. Bonds1

About 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile

4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile (PubChem CID 137374490) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile
PubChem CID137374490
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C17H17N3/c18-9-12-5-7-13(8-6-12)17-15-4-2-1-3-14(15)16-10-19-11-20(16)17/h1-4,10-13,17H,5-8H2
InChIKeyVSPAEUZOSYWSMM-UHFFFAOYSA-N
XLogP3.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile (CID 137374490) is 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile is N#CC1CCC(C2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile?
The InChIKey is VSPAEUZOSYWSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c18-9-12-5-7-13(8-6-12)17-15-4-2-1-3-14(15)16-10-19-11-20(16)17/h1-4,10-13,17H,5-8H2.
What are the key properties of 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile?
4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 137374490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).