2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile

C17H11N5O — CID 169338360

IUPAC2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
SMILESCc1ccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)cc1
InChIInChI=1S/C17H11N5O/c1-11-2-4-12(5-3-11)17-20-15-7-6-13(8-16(15)23-17)21-22-14(9-18)10-19/h2-8,21H,1H3
InChIKeyDJYXTDAZCFUZQC-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.62
Rot. Bonds3

About 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile

2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile (PubChem CID 169338360) has the molecular formula C17H11N5O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
PubChem CID169338360
Molecular FormulaC17H11N5O
Molecular Weight301.31 g/mol
Exact Mass301.10
IUPAC Name2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
SMILESCc1ccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)cc1
InChIInChI=1S/C17H11N5O/c1-11-2-4-12(5-3-11)17-20-15-7-6-13(8-16(15)23-17)21-22-14(9-18)10-19/h2-8,21H,1H3
InChIKeyDJYXTDAZCFUZQC-UHFFFAOYSA-N
XLogP3.62
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.62
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169339559
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169340301
2-[[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340926
2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169338193
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
2-[[4-(4-ethyl-5-methyl-1,3-oxazol-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340516
2-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339194
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
CID 56696672
(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide
CID 101118961
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile (CID 169338360) is 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile is Cc1ccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The InChIKey is DJYXTDAZCFUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O/c1-11-2-4-12(5-3-11)17-20-15-7-6-13(8-16(15)23-17)21-22-14(9-18)10-19/h2-8,21H,1H3.
What are the key properties of 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile has a molecular weight of 301.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).