3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile

C12H13N3 — CID 62313145

IUPAC3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile
SMILES[H]/N=C1\CCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C12H13N3/c13-8-10-3-1-4-11(7-10)9-15-6-2-5-12(15)14/h1,3-4,7,14H,2,5-6,9H2/b14-12+
InChIKeyXAFNJJJOTZBICR-WYMLVPIESA-N
MW199.26 g/mol
LogP2.13
Rot. Bonds2

About 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile

3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 62313145) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile
PubChem CID62313145
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile
SMILES[H]/N=C1\CCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C12H13N3/c13-8-10-3-1-4-11(7-10)9-15-6-2-5-12(15)14/h1,3-4,7,14H,2,5-6,9H2/b14-12+
InChIKeyXAFNJJJOTZBICR-WYMLVPIESA-N
XLogP2.13
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
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3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
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3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile (CID 62313145) is 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile is [H]/N=C1\CCCN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is XAFNJJJOTZBICR-WYMLVPIESA-N. The full InChI is InChI=1S/C12H13N3/c13-8-10-3-1-4-11(7-10)9-15-6-2-5-12(15)14/h1,3-4,7,14H,2,5-6,9H2/b14-12+.
What are the key properties of 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile?
3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iminopyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62313145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).