2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile

C11H8N6O5 — CID 169340860

IUPAC2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CCO
InChIInChI=1S/C11H8N6O5/c12-5-7(6-13)14-15-10-3-8(16(19)20)4-11(17(21)22)9(10)1-2-18/h3-4,15,18H,1-2H2
InChIKeyPEDMMZBVDJHWAP-UHFFFAOYSA-N
MW304.22 g/mol
LogP0.85
Rot. Bonds6

About 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile

2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340860) has the molecular formula C11H8N6O5 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
PubChem CID169340860
Molecular FormulaC11H8N6O5
Molecular Weight304.22 g/mol
Exact Mass304.06
IUPAC Name2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CCO
InChIInChI=1S/C11H8N6O5/c12-5-7(6-13)14-15-10-3-8(16(19)20)4-11(17(21)22)9(10)1-2-18/h3-4,15,18H,1-2H2
InChIKeyPEDMMZBVDJHWAP-UHFFFAOYSA-N
XLogP0.85
TPSA178.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-[(2,5-dibromo-4-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340812
2-[(4-hydroxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169342003
2-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)hydrazinylidene]propanedinitrile
CID 56695479
2-(2-azido-4,6-dinitrophenyl)ethanol
CID 169326184
2-[(4-ethoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169340530
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
2-[(5-chloro-4-methyl-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337608
2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile
CID 169339232
2-[(5-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
2-[(2-bromo-3,4-difluoro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341384

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile (CID 169340860) is 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1CCO.
What is the InChIKey of 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile?
The InChIKey is PEDMMZBVDJHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O5/c12-5-7(6-13)14-15-10-3-8(16(19)20)4-11(17(21)22)9(10)1-2-18/h3-4,15,18H,1-2H2.
What are the key properties of 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile?
2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile has a molecular weight of 304.22 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethyl)-3,5-dinitrophenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).