2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile

C12H9FN6O — CID 163633927

IUPAC2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
SMILESCn1c(=O)n(C)c2cc(NN=C(C#N)C#N)c(F)cc21
InChIInChI=1S/C12H9FN6O/c1-18-10-3-8(13)9(17-16-7(5-14)6-15)4-11(10)19(2)12(18)20/h3-4,17H,1-2H3
InChIKeyHYLSTQHGJNDQQM-UHFFFAOYSA-N
MW272.24 g/mol
LogP0.83
Rot. Bonds2

About 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile

2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile (PubChem CID 163633927) has the molecular formula C12H9FN6O and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
PubChem CID163633927
Molecular FormulaC12H9FN6O
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile
SMILESCn1c(=O)n(C)c2cc(NN=C(C#N)C#N)c(F)cc21
InChIInChI=1S/C12H9FN6O/c1-18-10-3-8(13)9(17-16-7(5-14)6-15)4-11(10)19(2)12(18)20/h3-4,17H,1-2H3
InChIKeyHYLSTQHGJNDQQM-UHFFFAOYSA-N
XLogP0.83
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 50.83
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-6-dimethylamino-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
CID 6500465
5-Amino-6-fluoro-1,3-dimethyl-1H-benzo[D]imidazol-2(3H)-one
CID 118091869
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-[[1,3-Bis(difluoromethyl)-2-oxobenzimidazol-5-yl]hydrazinylidene]propanedinitrile
CID 166903518
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
3-(Difluoromethyl)-1-propan-2-yl-5-(2-propan-2-ylidenehydrazinyl)benzimidazol-2-one
CID 170216651
2-[(2-hydroxy-1H-benzimidazol-6-yl)hydrazono]malononitrile
CID 56695424

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile (CID 163633927) is 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile is Cn1c(=O)n(C)c2cc(NN=C(C#N)C#N)c(F)cc21.
What is the InChIKey of 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile?
The InChIKey is HYLSTQHGJNDQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6O/c1-18-10-3-8(13)9(17-16-7(5-14)6-15)4-11(10)19(2)12(18)20/h3-4,17H,1-2H3.
What are the key properties of 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile?
2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile has a molecular weight of 272.24 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-dimethyl-2-oxobenzimidazol-5-yl)hydrazinylidene]propanedinitrile is sourced from PubChem (CID 163633927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).