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

C17H11N5O — CID 169338193

IUPAC2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NN=C(C#N)C#N
InChIInChI=1S/C17H11N5O/c1-11-8-12(6-7-14(11)22-21-13(9-18)10-19)17-20-15-4-2-3-5-16(15)23-17/h2-8,22H,1H3
InChIKeyZEYKJVJAFMLDRD-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.62
Rot. Bonds3

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

2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile (PubChem CID 169338193) has the molecular formula C17H11N5O and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
PubChem CID169338193
Molecular FormulaC17H11N5O
Molecular Weight301.31 g/mol
Exact Mass301.10
IUPAC Name2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
SMILESCc1cc(-c2nc3ccccc3o2)ccc1NN=C(C#N)C#N
InChIInChI=1S/C17H11N5O/c1-11-8-12(6-7-14(11)22-21-13(9-18)10-19)17-20-15-4-2-3-5-16(15)23-17/h2-8,22H,1H3
InChIKeyZEYKJVJAFMLDRD-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-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169338360
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
N-[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-bromobenzamide
CID 1048662
N-[2-[2-acetamido-5-(1,3-benzoxazol-2-yl)phenyl]-4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 10815304
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2-dimethylpropanamide
CID 23102429
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
2-[4-(1,3-benzoxazol-2-yl)-2-hydroxyphenyl]acetonitrile
CID 10149217
2-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169338870
2-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339194

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile (CID 169338193) is 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile is Cc1cc(-c2nc3ccccc3o2)ccc1NN=C(C#N)C#N.
What is the InChIKey of 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
The InChIKey is ZEYKJVJAFMLDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O/c1-11-8-12(6-7-14(11)22-21-13(9-18)10-19)17-20-15-4-2-3-5-16(15)23-17/h2-8,22H,1H3.
What are the key properties of 2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile?
2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]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-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).