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

C13H10F2N6O — CID 166903581

IUPAC2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
SMILESCCn1c(=O)n(C(F)F)c2cc(NN=C(C#N)C#N)ccc21
InChIInChI=1S/C13H10F2N6O/c1-2-20-10-4-3-8(18-19-9(6-16)7-17)5-11(10)21(12(14)15)13(20)22/h3-5,12,18H,2H2,1H3
InChIKeyGVRCXILEYBLLBJ-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.03
Rot. Bonds4

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

2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile (PubChem CID 166903581) has the molecular formula C13H10F2N6O and a molecular weight of 304.26 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
PubChem CID166903581
Molecular FormulaC13H10F2N6O
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
SMILESCCn1c(=O)n(C(F)F)c2cc(NN=C(C#N)C#N)ccc21
InChIInChI=1S/C13H10F2N6O/c1-2-20-10-4-3-8(18-19-9(6-16)7-17)5-11(10)21(12(14)15)13(20)22/h3-5,12,18H,2H2,1H3
InChIKeyGVRCXILEYBLLBJ-UHFFFAOYSA-N
XLogP2.03
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.03
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-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 1511095
5-Amino-1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 11355814
3-methyl-4-(3,3,3-trifluoropropylamino)-1H-benzimidazol-2-one
CID 70909811
3-methyl-4-[2,2,2-trifluoroethyl(3,3,3-trifluoropropyl)amino]-1H-benzimidazol-2-one
CID 89091884
5-amino-1-methyl-3-(2,2,2-trifluoroethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 118091872
5-(Methoxyamino)-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-one
CID 132044320
5-amino-1-methyl-3-[[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
CID 135386971
5-Amino-1,3-bis(difluoromethyl)benzimidazol-2-one
CID 153618744
5-Amino-1-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]benzimidazol-2-one
CID 156362092
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile (CID 166903581) is 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile is CCn1c(=O)n(C(F)F)c2cc(NN=C(C#N)C#N)ccc21.
What is the InChIKey of 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
The InChIKey is GVRCXILEYBLLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N6O/c1-2-20-10-4-3-8(18-19-9(6-16)7-17)5-11(10)21(12(14)15)13(20)22/h3-5,12,18H,2H2,1H3.
What are the key properties of 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile?
2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile has a molecular weight of 304.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-1-ethyl-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 166903581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).