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

C20H17N5O — CID 169339559

IUPAC2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
SMILESCC(C)(C)c1ccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)cc1
InChIInChI=1S/C20H17N5O/c1-20(2,3)14-6-4-13(5-7-14)19-23-17-9-8-15(10-18(17)26-19)24-25-16(11-21)12-22/h4-10,24H,1-3H3
InChIKeyYIABJSAPHWZZKS-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.61
Rot. Bonds3

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

2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile (PubChem CID 169339559) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
PubChem CID169339559
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
SMILESCC(C)(C)c1ccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)cc1
InChIInChI=1S/C20H17N5O/c1-20(2,3)14-6-4-13(5-7-14)19-23-17-9-8-15(10-18(17)26-19)24-25-16(11-21)12-22/h4-10,24H,1-3H3
InChIKeyYIABJSAPHWZZKS-UHFFFAOYSA-N
XLogP4.61
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.61
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-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169340301
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
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-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339194
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
CID 56696672
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
2-[[4-(4-ethyl-5-methyl-1,3-oxazol-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340516
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]-3-(4-methoxyphenyl)propanamide
CID 17360136
2-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169338870

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile (CID 169339559) is 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile is CC(C)(C)c1ccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The InChIKey is YIABJSAPHWZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c1-20(2,3)14-6-4-13(5-7-14)19-23-17-9-8-15(10-18(17)26-19)24-25-16(11-21)12-22/h4-10,24H,1-3H3.
What are the key properties of 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile has a molecular weight of 343.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).