(2-cyanophenyl) pyrrolidine-1-carboperoxoate

C12H12N2O3 — CID 169207548

IUPAC(2-cyanophenyl) pyrrolidine-1-carboperoxoate
SMILESN#Cc1ccccc1OOC(=O)N1CCCC1
InChIInChI=1S/C12H12N2O3/c13-9-10-5-1-2-6-11(10)16-17-12(15)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2
InChIKeyAHWKWEQFLHSXPS-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.08
Rot. Bonds2

About (2-cyanophenyl) pyrrolidine-1-carboperoxoate

(2-cyanophenyl) pyrrolidine-1-carboperoxoate (PubChem CID 169207548) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2-cyanophenyl) pyrrolidine-1-carboperoxoate.

Molecular Properties

Compound Name(2-cyanophenyl) pyrrolidine-1-carboperoxoate
PubChem CID169207548
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2-cyanophenyl) pyrrolidine-1-carboperoxoate
SMILESN#Cc1ccccc1OOC(=O)N1CCCC1
InChIInChI=1S/C12H12N2O3/c13-9-10-5-1-2-6-11(10)16-17-12(15)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2
InChIKeyAHWKWEQFLHSXPS-UHFFFAOYSA-N
XLogP2.08
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
CID 47051145
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 62896297
2-[2-oxo-2-(1,4-thiazepan-4-yl)ethoxy]benzonitrile
CID 56813489
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
CID 47072913
N-(2-cyano-6-methoxyphenyl)azepane-1-carboxamide
CID 107467260
(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
CID 9087992
2-(2-cyanophenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9142639
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712533

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) pyrrolidine-1-carboperoxoate?
The IUPAC name of (2-cyanophenyl) pyrrolidine-1-carboperoxoate (CID 169207548) is (2-cyanophenyl) pyrrolidine-1-carboperoxoate.
What is the SMILES notation for (2-cyanophenyl) pyrrolidine-1-carboperoxoate?
The canonical SMILES for (2-cyanophenyl) pyrrolidine-1-carboperoxoate is N#Cc1ccccc1OOC(=O)N1CCCC1.
What is the InChIKey of (2-cyanophenyl) pyrrolidine-1-carboperoxoate?
The InChIKey is AHWKWEQFLHSXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c13-9-10-5-1-2-6-11(10)16-17-12(15)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8H2.
What are the key properties of (2-cyanophenyl) pyrrolidine-1-carboperoxoate?
(2-cyanophenyl) pyrrolidine-1-carboperoxoate has a molecular weight of 232.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) pyrrolidine-1-carboperoxoate is sourced from PubChem (CID 169207548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).