2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile

C11H7N5O4 — CID 56695479

IUPAC2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C11H7N5O4/c12-5-7(6-13)14-15-8-3-10-11(20-2-1-19-10)4-9(8)16(17)18/h3-4,15H,1-2H2
InChIKeyGPJCINNAICLKFZ-UHFFFAOYSA-N
MW273.21 g/mol
LogP1.18
Rot. Bonds3

About 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile

2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile (PubChem CID 56695479) has the molecular formula C11H7N5O4 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
PubChem CID56695479
Molecular FormulaC11H7N5O4
Molecular Weight273.21 g/mol
Exact Mass273.05
IUPAC Name2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C11H7N5O4/c12-5-7(6-13)14-15-8-3-10-11(20-2-1-19-10)4-9(8)16(17)18/h3-4,15H,1-2H2
InChIKeyGPJCINNAICLKFZ-UHFFFAOYSA-N
XLogP1.18
TPSA133.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.18
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile
CID 169339232
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
2-[(5-chloro-4-methyl-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337608
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
2-[(5-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
CID 169340860
(E)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-enamide
CID 7973324
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)but-2-enamide
CID 73010637
(E)-2-cyano-3-(4-methyl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18266916

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile (CID 56695479) is 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile?
The InChIKey is GPJCINNAICLKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4/c12-5-7(6-13)14-15-8-3-10-11(20-2-1-19-10)4-9(8)16(17)18/h3-4,15H,1-2H2.
What are the key properties of 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile?
2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile has a molecular weight of 273.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 56695479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).