5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile

C15H22N2 — CID 100792772

IUPAC5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile
SMILESCCCn1c(C#N)ccc1CC1CCCCC1
InChIInChI=1S/C15H22N2/c1-2-10-17-14(8-9-15(17)12-16)11-13-6-4-3-5-7-13/h8-9,13H,2-7,10-11H2,1H3
InChIKeyBSHFROFMUGIUCG-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.89
Rot. Bonds4

About 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile

5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile (PubChem CID 100792772) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile
PubChem CID100792772
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile
SMILESCCCn1c(C#N)ccc1CC1CCCCC1
InChIInChI=1S/C15H22N2/c1-2-10-17-14(8-9-15(17)12-16)11-13-6-4-3-5-7-13/h8-9,13H,2-7,10-11H2,1H3
InChIKeyBSHFROFMUGIUCG-UHFFFAOYSA-N
XLogP3.89
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile?
The IUPAC name of 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile (CID 100792772) is 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile is CCCn1c(C#N)ccc1CC1CCCCC1.
What is the InChIKey of 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile?
The InChIKey is BSHFROFMUGIUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-10-17-14(8-9-15(17)12-16)11-13-6-4-3-5-7-13/h8-9,13H,2-7,10-11H2,1H3.
What are the key properties of 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile?
5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-1-propylpyrrole-2-carbonitrile is sourced from PubChem (CID 100792772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).