[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate

C16H17N5O — CID 176988493

IUPAC[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate
SMILESC=C(C)CC1N=C(N/N=C/c2ccc(OC#N)cc2)NC1=C
InChIInChI=1S/C16H17N5O/c1-11(2)8-15-12(3)19-16(20-15)21-18-9-13-4-6-14(7-5-13)22-10-17/h4-7,9,15H,1,3,8H2,2H3,(H2,19,20,21)/b18-9+
InChIKeyRJELVJHNJYQLLL-GIJQJNRQSA-N
MW295.35 g/mol
LogP2.28
Rot. Bonds5

About [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate

[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate (PubChem CID 176988493) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate
PubChem CID176988493
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate
SMILESC=C(C)CC1N=C(N/N=C/c2ccc(OC#N)cc2)NC1=C
InChIInChI=1S/C16H17N5O/c1-11(2)8-15-12(3)19-16(20-15)21-18-9-13-4-6-14(7-5-13)22-10-17/h4-7,9,15H,1,3,8H2,2H3,(H2,19,20,21)/b18-9+
InChIKeyRJELVJHNJYQLLL-GIJQJNRQSA-N
XLogP2.28
TPSA81.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2E)-2-[(4-aminophenyl)methylidene]hydrazinyl]-5-methylidene-1,4-dihydroimidazol-4-yl]propan-2-one
CID 176988449
2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-5-one;ethane
CID 176988476
N-(2-fluorophenyl)-2-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]acetamide
CID 53370170
[4-(2-methylprop-2-enyl)phenyl] cyanate
CID 19967623
2-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 135634438
2-[(4S)-2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 95391874
5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142572
2-[(4R)-2-[(2Z)-2-benzylidenehydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-cyano-4-fluorophenyl)acetamide
CID 95391021
2-[(4S)-2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-phenylacetamide
CID 95390796
[4-(phosphanylamino)phenyl] cyanate
CID 69032253
2-[(4S)-2-[(2E)-2-benzylidenehydrazinyl]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-chlorophenyl)acetamide
CID 52902927
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 9211930

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate?
The IUPAC name of [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate (CID 176988493) is [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate.
What is the SMILES notation for [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate?
The canonical SMILES for [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate is C=C(C)CC1N=C(N/N=C/c2ccc(OC#N)cc2)NC1=C.
What is the InChIKey of [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate?
The InChIKey is RJELVJHNJYQLLL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17N5O/c1-11(2)8-15-12(3)19-16(20-15)21-18-9-13-4-6-14(7-5-13)22-10-17/h4-7,9,15H,1,3,8H2,2H3,(H2,19,20,21)/b18-9+.
What are the key properties of [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate?
[4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate has a molecular weight of 295.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[5-methylidene-4-(2-methylprop-2-enyl)-1,4-dihydroimidazol-2-yl]hydrazinylidene]methyl]phenyl] cyanate is sourced from PubChem (CID 176988493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).