5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile

C13H21N2+ — CID 4622878

IUPAC5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile
SMILESC[N+]1(C23CCCC2CC3C#N)CCCC1
InChIInChI=1S/C13H21N2/c1-15(7-2-3-8-15)13-6-4-5-11(13)9-12(13)10-14/h11-12H,2-9H2,1H3/q+1
InChIKeyMNKYEFHNEVBIOH-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.31
Rot. Bonds1

About 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile

5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile (PubChem CID 4622878) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile.

Molecular Properties

Compound Name5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile
PubChem CID4622878
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile
SMILESC[N+]1(C23CCCC2CC3C#N)CCCC1
InChIInChI=1S/C13H21N2/c1-15(7-2-3-8-15)13-6-4-5-11(13)9-12(13)10-14/h11-12H,2-9H2,1H3/q+1
InChIKeyMNKYEFHNEVBIOH-UHFFFAOYSA-N
XLogP2.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
The IUPAC name of 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile (CID 4622878) is 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile.
What is the SMILES notation for 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
The canonical SMILES for 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile is C[N+]1(C23CCCC2CC3C#N)CCCC1.
What is the InChIKey of 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
The InChIKey is MNKYEFHNEVBIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2/c1-15(7-2-3-8-15)13-6-4-5-11(13)9-12(13)10-14/h11-12H,2-9H2,1H3/q+1.
What are the key properties of 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile has a molecular weight of 205.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile is sourced from PubChem (CID 4622878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).