2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile

C19H13Cl2N3O — CID 134921628

IUPAC2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1OC(c2c(Cl)cccc2Cl)CN1Cc1ccccc1
InChIInChI=1S/C19H13Cl2N3O/c20-15-7-4-8-16(21)18(15)17-12-24(11-13-5-2-1-3-6-13)19(25-17)14(9-22)10-23/h1-8,17H,11-12H2
InChIKeyJGAOORRWGJCCNF-UHFFFAOYSA-N
MW370.24 g/mol
LogP4.83
Rot. Bonds3

About 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile

2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile (PubChem CID 134921628) has the molecular formula C19H13Cl2N3O and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile
PubChem CID134921628
Molecular FormulaC19H13Cl2N3O
Molecular Weight370.24 g/mol
Exact Mass369.04
IUPAC Name2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1OC(c2c(Cl)cccc2Cl)CN1Cc1ccccc1
InChIInChI=1S/C19H13Cl2N3O/c20-15-7-4-8-16(21)18(15)17-12-24(11-13-5-2-1-3-6-13)19(25-17)14(9-22)10-23/h1-8,17H,11-12H2
InChIKeyJGAOORRWGJCCNF-UHFFFAOYSA-N
XLogP4.83
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,6-dichlorophenyl)-3-methyl-1,3-oxazolidin-2-ylidene]propanedinitrile
CID 14711608
2-[5-(4-chlorophenyl)-3-ethyl-1,3-oxazolidin-2-ylidene]propanedinitrile
CID 134921625
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
(2E)-2-cyano-2-[5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]acetamide
CID 102059222
1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile
CID 76844517
3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010446
1-benzyl-N-(4-chloro-3-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 86913721
1-benzylazetidine-3-carbonitrile
CID 19814762
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
bis(10-benzyl-4-chloro-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene);oxalic acid;hydrate
CID 70374571
1,3-dibenzyl-4,5-diphenyl-2H-imidazole;hydrobromide
CID 173073256
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile (CID 134921628) is 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1OC(c2c(Cl)cccc2Cl)CN1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile?
The InChIKey is JGAOORRWGJCCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O/c20-15-7-4-8-16(21)18(15)17-12-24(11-13-5-2-1-3-6-13)19(25-17)14(9-22)10-23/h1-8,17H,11-12H2.
What are the key properties of 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile?
2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile has a molecular weight of 370.24 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(2,6-dichlorophenyl)-1,3-oxazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 134921628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).