2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile

C13H9N5O4 — CID 169340232

IUPAC2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc2c(cc1N1CCOC1=O)OCO2
InChIInChI=1S/C13H9N5O4/c14-5-8(6-15)16-17-9-3-11-12(22-7-21-11)4-10(9)18-1-2-20-13(18)19/h3-4,17H,1-2,7H2
InChIKeyOZPLMPGFBJDRNE-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.19
Rot. Bonds3

About 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile

2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile (PubChem CID 169340232) has the molecular formula C13H9N5O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile
PubChem CID169340232
Molecular FormulaC13H9N5O4
Molecular Weight299.25 g/mol
Exact Mass299.07
IUPAC Name2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc2c(cc1N1CCOC1=O)OCO2
InChIInChI=1S/C13H9N5O4/c14-5-8(6-15)16-17-9-3-11-12(22-7-21-11)4-10(9)18-1-2-20-13(18)19/h3-4,17H,1-2,7H2
InChIKeyOZPLMPGFBJDRNE-UHFFFAOYSA-N
XLogP1.19
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 6927872
3-(6-Amino-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 24206222
N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 2803340
(1E)-N-(1,3-benzodioxol-5-ylamino)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 5713461
3-(6-Nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 16766244
3-(1,3-Benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 16766249
(5R)-5-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 28259225
(5S)-5-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 28259227
5-(Aminomethyl)-3-(1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 82023137
5-(2-Aminoethyl)-3-(1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 82382851
3-(1,3-Benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-5-carbonitrile
CID 84140695
4-(Aminomethyl)-3-(1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
CID 84146817

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile (CID 169340232) is 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc2c(cc1N1CCOC1=O)OCO2.
What is the InChIKey of 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile?
The InChIKey is OZPLMPGFBJDRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O4/c14-5-8(6-15)16-17-9-3-11-12(22-7-21-11)4-10(9)18-1-2-20-13(18)19/h3-4,17H,1-2,7H2.
What are the key properties of 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile?
2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile has a molecular weight of 299.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).