4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile

C13H22N2 — CID 65085234

IUPAC4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile
SMILESCC1CCCC(C#N)(N2CCCC2)CC1
InChIInChI=1S/C13H22N2/c1-12-5-4-7-13(11-14,8-6-12)15-9-2-3-10-15/h12H,2-10H2,1H3
InChIKeyWYXBZLILVUSKJK-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.94
Rot. Bonds1

About 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile

4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile (PubChem CID 65085234) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile
PubChem CID65085234
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile
SMILESCC1CCCC(C#N)(N2CCCC2)CC1
InChIInChI=1S/C13H22N2/c1-12-5-4-7-13(11-14,8-6-12)15-9-2-3-10-15/h12H,2-10H2,1H3
InChIKeyWYXBZLILVUSKJK-UHFFFAOYSA-N
XLogP2.94
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile?
The IUPAC name of 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile (CID 65085234) is 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile is CC1CCCC(C#N)(N2CCCC2)CC1.
What is the InChIKey of 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile?
The InChIKey is WYXBZLILVUSKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-12-5-4-7-13(11-14,8-6-12)15-9-2-3-10-15/h12H,2-10H2,1H3.
What are the key properties of 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile?
4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile has a molecular weight of 206.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-pyrrolidin-1-ylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).