2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile

C15H14N6O2 — CID 169339198

IUPAC2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile
SMILESCC1(C)NC(=O)N(Cc2ccc(NN=C(C#N)C#N)cc2)C1=O
InChIInChI=1S/C15H14N6O2/c1-15(2)13(22)21(14(23)18-15)9-10-3-5-11(6-4-10)19-20-12(7-16)8-17/h3-6,19H,9H2,1-2H3,(H,18,23)
InChIKeyKMVJITJBTDBEAJ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds4

About 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile

2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339198) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339198
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile
SMILESCC1(C)NC(=O)N(Cc2ccc(NN=C(C#N)C#N)cc2)C1=O
InChIInChI=1S/C15H14N6O2/c1-15(2)13(22)21(14(23)18-15)9-10-3-5-11(6-4-10)19-20-12(7-16)8-17/h3-6,19H,9H2,1-2H3,(H,18,23)
InChIKeyKMVJITJBTDBEAJ-UHFFFAOYSA-N
XLogP1.33
TPSA121.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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

3-[(4-aminophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 5200341
2-[(4-ethylphenyl)hydrazinylidene]propanedinitrile
CID 169341976
2-[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]benzonitrile
CID 71899736
2-[[4-(methylsulfonylmethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338895
N-[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-4-carboxamide
CID 46969235
(1S,6S)-N-[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 98138035
N-[4-(cyanomethyl)phenyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7995035
3-[(3-chlorophenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 30551380
N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]-6-oxo-6-phenylhexanamide
CID 47056810
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
N-(3-chloro-4-cyanophenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7181965
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 166423134

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile (CID 169339198) is 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile is CC1(C)NC(=O)N(Cc2ccc(NN=C(C#N)C#N)cc2)C1=O.
What is the InChIKey of 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is KMVJITJBTDBEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-15(2)13(22)21(14(23)18-15)9-10-3-5-11(6-4-10)19-20-12(7-16)8-17/h3-6,19H,9H2,1-2H3,(H,18,23).
What are the key properties of 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile?
2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 310.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).