4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

C16H16N2 — CID 68707868

IUPAC4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H16N2/c1-12-5-4-10-18(12)16-9-8-13(11-17)14-6-2-3-7-15(14)16/h2-3,6-9,12H,4-5,10H2,1H3/t12-/m0/s1
InChIKeyLBYBRFWSHPZPLM-LBPRGKRZSA-N
MW236.32 g/mol
LogP3.70
Rot. Bonds1

About 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 68707868) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
PubChem CID68707868
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESC[C@H]1CCCN1c1ccc(C#N)c2ccccc12
InChIInChI=1S/C16H16N2/c1-12-5-4-10-18(12)16-9-8-13(11-17)14-6-2-3-7-15(14)16/h2-3,6-9,12H,4-5,10H2,1H3/t12-/m0/s1
InChIKeyLBYBRFWSHPZPLM-LBPRGKRZSA-N
XLogP3.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (CID 68707868) is 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is C[C@H]1CCCN1c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is LBYBRFWSHPZPLM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2/c1-12-5-4-10-18(12)16-9-8-13(11-17)14-6-2-3-7-15(14)16/h2-3,6-9,12H,4-5,10H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 236.32 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68707868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).