2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile

C12H6F4N6O — CID 166903518

IUPAC2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc2c(c1)n(C(F)F)c(=O)n2C(F)F
InChIInChI=1S/C12H6F4N6O/c13-10(14)21-8-2-1-6(19-20-7(4-17)5-18)3-9(8)22(11(15)16)12(21)23/h1-3,10-11,19H
InChIKeyQNVONUBPQMUQCV-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.41
Rot. Bonds4

About 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile

2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile (PubChem CID 166903518) has the molecular formula C12H6F4N6O and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
PubChem CID166903518
Molecular FormulaC12H6F4N6O
Molecular Weight326.21 g/mol
Exact Mass326.05
IUPAC Name2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc2c(c1)n(C(F)F)c(=O)n2C(F)F
InChIInChI=1S/C12H6F4N6O/c13-10(14)21-8-2-1-6(19-20-7(4-17)5-18)3-9(8)22(11(15)16)12(21)23/h1-3,10-11,19H
InChIKeyQNVONUBPQMUQCV-UHFFFAOYSA-N
XLogP2.41
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-amino-1-methyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 118091872
5-Amino-1,3-bis(difluoromethyl)benzimidazol-2-one
CID 153618744
5-Amino-3-(difluoromethyl)-1-methylbenzimidazol-2-one
CID 162519811
5-Amino-3-(difluoromethyl)-1-ethylbenzimidazol-2-one
CID 162519830
2-[(6-Fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
CID 163633927
2-[[3-(Difluoromethyl)-2-oxo-1-propan-2-ylbenzimidazol-5-yl]hydrazinylidene]propanedinitrile
CID 164097235
2-[[3-(Difluoromethyl)-1-methyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
CID 164128927
2-[[3-(Difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
CID 166903581
5-Fluoro-1,3-dimethyl-6-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
CID 170216378
1,3-Bis(difluoromethyl)-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
CID 170216496
3-(Difluoromethyl)-1-methyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
CID 170216596
3-(Difluoromethyl)-1-ethyl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
CID 170216617

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile (CID 166903518) is 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc2c(c1)n(C(F)F)c(=O)n2C(F)F.
What is the InChIKey of 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The InChIKey is QNVONUBPQMUQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N6O/c13-10(14)21-8-2-1-6(19-20-7(4-17)5-18)3-9(8)22(11(15)16)12(21)23/h1-3,10-11,19H.
What are the key properties of 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile has a molecular weight of 326.21 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 166903518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).