2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile

C7H12N2 — CID 167444158

IUPAC2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile
SMILESC[C@H]1CCCN1CC#N
InChIInChI=1S/C7H12N2/c1-7-3-2-5-9(7)6-4-8/h7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyKFKYAPHITBFAPH-ZETCQYMHSA-N
MW124.19 g/mol
LogP0.99
Rot. Bonds1

About 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile

2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile (PubChem CID 167444158) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile
PubChem CID167444158
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile
SMILESC[C@H]1CCCN1CC#N
InChIInChI=1S/C7H12N2/c1-7-3-2-5-9(7)6-4-8/h7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyKFKYAPHITBFAPH-ZETCQYMHSA-N
XLogP0.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile (CID 167444158) is 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile is C[C@H]1CCCN1CC#N.
What is the InChIKey of 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile?
The InChIKey is KFKYAPHITBFAPH-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12N2/c1-7-3-2-5-9(7)6-4-8/h7H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile?
2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile has a molecular weight of 124.19 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylpyrrolidin-1-yl]acetonitrile is sourced from PubChem (CID 167444158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).