1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile

C12H13IN2 — CID 68788994

IUPAC1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C(I)c2ccccc2)C1
InChIInChI=1S/C12H13IN2/c13-12(11-4-2-1-3-5-11)15-7-6-10(8-14)9-15/h1-5,10,12H,6-7,9H2
InChIKeyDUASTDYKHRLMQH-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.97
Rot. Bonds2

About 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile

1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile (PubChem CID 68788994) has the molecular formula C12H13IN2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile
PubChem CID68788994
Molecular FormulaC12H13IN2
Molecular Weight312.15 g/mol
Exact Mass312.01
IUPAC Name1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C(I)c2ccccc2)C1
InChIInChI=1S/C12H13IN2/c13-12(11-4-2-1-3-5-11)15-7-6-10(8-14)9-15/h1-5,10,12H,6-7,9H2
InChIKeyDUASTDYKHRLMQH-UHFFFAOYSA-N
XLogP2.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[iodo(phenyl)methyl]piperidin-4-amine
CID 19366322
1-(2-hydroxy-2-phenylethyl)piperidine-4-carbonitrile
CID 48940005
N-(3-fluorophenyl)-1-[iodo(phenyl)methyl]pyrrolidin-3-amine
CID 69181381
8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 70025328
(2S,5R)-1-benzhydrylpyrrolidine-2,5-dicarbonitrile
CID 11500212
1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine
CID 70402426
(2S)-2-phenyl-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]acetonitrile
CID 125491888
[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
CID 70494182
3-[3-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropanenitrile
CID 64597905
1-benzylpiperidine-3-carbonitrile
CID 22931257
[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]methanamine
CID 2237132
(3S)-1-benzylpiperidine-3-carbonitrile
CID 86315096

Frequently Asked Questions

What is the IUPAC name of 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile (CID 68788994) is 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile is N#CC1CCN(C(I)c2ccccc2)C1.
What is the InChIKey of 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile?
The InChIKey is DUASTDYKHRLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2/c13-12(11-4-2-1-3-5-11)15-7-6-10(8-14)9-15/h1-5,10,12H,6-7,9H2.
What are the key properties of 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile?
1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile has a molecular weight of 312.15 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[iodo(phenyl)methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 68788994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).