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

C13H21N2+ — CID 11876843

IUPAC(1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile
SMILESC[N+]1([C@@]23CCC[C@H]2C[C@@H]3C#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/t11-,12+,13-/m0/s1
InChIKeyMNKYEFHNEVBIOH-XQQFMLRXSA-N
MW205.32 g/mol
LogP2.31
Rot. Bonds1

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

(1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile (PubChem CID 11876843) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile.

Molecular Properties

Compound Name(1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile
PubChem CID11876843
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name(1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile
SMILESC[N+]1([C@@]23CCC[C@H]2C[C@@H]3C#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/t11-,12+,13-/m0/s1
InChIKeyMNKYEFHNEVBIOH-XQQFMLRXSA-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 (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
The IUPAC name of (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile (CID 11876843) is (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile.
What is the SMILES notation for (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
The canonical SMILES for (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile is C[N+]1([C@@]23CCC[C@H]2C[C@@H]3C#N)CCCC1.
What is the InChIKey of (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
The InChIKey is MNKYEFHNEVBIOH-XQQFMLRXSA-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/t11-,12+,13-/m0/s1.
What are the key properties of (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile?
(1S,5S,6S)-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 (1S,5S,6S)-5-(1-methylpyrrolidin-1-ium-1-yl)bicyclo[3.2.0]heptane-6-carbonitrile is sourced from PubChem (CID 11876843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).