2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile

C16H8IN5O — CID 169339225

IUPAC2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C16H8IN5O/c17-11-3-1-2-10(6-11)16-20-14-7-12(4-5-15(14)23-16)21-22-13(8-18)9-19/h1-7,21H
InChIKeyYOKSHIKHPBFSNH-UHFFFAOYSA-N
MW413.18 g/mol
LogP3.91
Rot. Bonds3

About 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile

2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile (PubChem CID 169339225) has the molecular formula C16H8IN5O and a molecular weight of 413.18 g/mol. Its IUPAC name is 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
PubChem CID169339225
Molecular FormulaC16H8IN5O
Molecular Weight413.18 g/mol
Exact Mass412.98
IUPAC Name2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C16H8IN5O/c17-11-3-1-2-10(6-11)16-20-14-7-12(4-5-15(14)23-16)21-22-13(8-18)9-19/h1-7,21H
InChIKeyYOKSHIKHPBFSNH-UHFFFAOYSA-N
XLogP3.91
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.18
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168521686
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169340301
2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169338360
2-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169338870
2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169339559
5-[[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538346
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
CID 168583468
2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169338193
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile (CID 169339225) is 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc2oc(-c3cccc(I)c3)nc2c1.
What is the InChIKey of 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile?
The InChIKey is YOKSHIKHPBFSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8IN5O/c17-11-3-1-2-10(6-11)16-20-14-7-12(4-5-15(14)23-16)21-22-13(8-18)9-19/h1-7,21H.
What are the key properties of 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile?
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile has a molecular weight of 413.18 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).