2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile

C19H15ClN2O — CID 86187317

IUPAC2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile
SMILESN#CC(C#N)(Cc1ccccc1)CC1(c2cccc(Cl)c2)CO1
InChIInChI=1S/C19H15ClN2O/c20-17-8-4-7-16(9-17)19(14-23-19)11-18(12-21,13-22)10-15-5-2-1-3-6-15/h1-9H,10-11,14H2
InChIKeyWNKQWWIQEHHNHU-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.23
Rot. Bonds5

About 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile

2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile (PubChem CID 86187317) has the molecular formula C19H15ClN2O and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile
PubChem CID86187317
Molecular FormulaC19H15ClN2O
Molecular Weight322.80 g/mol
Exact Mass322.09
IUPAC Name2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile
SMILESN#CC(C#N)(Cc1ccccc1)CC1(c2cccc(Cl)c2)CO1
InChIInChI=1S/C19H15ClN2O/c20-17-8-4-7-16(9-17)19(14-23-19)11-18(12-21,13-22)10-15-5-2-1-3-6-15/h1-9H,10-11,14H2
InChIKeyWNKQWWIQEHHNHU-UHFFFAOYSA-N
XLogP4.23
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-[(2-phenyloxiran-2-yl)methyl]propanedinitrile
CID 86187327
2-(3-chlorophenyl)-2-methyl-3-phenylpropanenitrile
CID 117048203
(5R)-5-(bromomethyl)-5-(3-chlorophenyl)-2-phenyl-4H-1,3-oxazole
CID 135035335
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
(5S)-5-(3-chlorophenyl)-3-phenyl-5-(phenylsulfanylmethyl)-4H-1,2-oxazole
CID 164668255
(2S)-2-bromo-2-chloro-3-phenylpropanenitrile
CID 164682324
3-(3-chlorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82126720
3-(3-chlorophenyl)-3-methylcyclopropane-1,1,2,2-tetracarbonitrile
CID 8610664
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
2,2-difluoro-3-phenylpropanenitrile
CID 83855334
2-benzyl-2-hydroxypropanedinitrile
CID 15525239
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile?
The IUPAC name of 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile (CID 86187317) is 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile.
What is the SMILES notation for 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile?
The canonical SMILES for 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile is N#CC(C#N)(Cc1ccccc1)CC1(c2cccc(Cl)c2)CO1.
What is the InChIKey of 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile?
The InChIKey is WNKQWWIQEHHNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O/c20-17-8-4-7-16(9-17)19(14-23-19)11-18(12-21,13-22)10-15-5-2-1-3-6-15/h1-9H,10-11,14H2.
What are the key properties of 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile?
2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile has a molecular weight of 322.80 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[[2-(3-chlorophenyl)oxiran-2-yl]methyl]propanedinitrile is sourced from PubChem (CID 86187317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).