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

C17H11N5O2 — CID 169340301

IUPAC2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
SMILESCOc1cccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)c1
InChIInChI=1S/C17H11N5O2/c1-23-14-4-2-3-11(7-14)17-20-15-6-5-12(8-16(15)24-17)21-22-13(9-18)10-19/h2-8,21H,1H3
InChIKeyRSTRLYLMJMIDGE-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.32
Rot. Bonds4

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

2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile (PubChem CID 169340301) has the molecular formula C17H11N5O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
PubChem CID169340301
Molecular FormulaC17H11N5O2
Molecular Weight317.31 g/mol
Exact Mass317.09
IUPAC Name2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
SMILESCOc1cccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)c1
InChIInChI=1S/C17H11N5O2/c1-23-14-4-2-3-11(7-14)17-20-15-6-5-12(8-16(15)24-17)21-22-13(9-18)10-19/h2-8,21H,1H3
InChIKeyRSTRLYLMJMIDGE-UHFFFAOYSA-N
XLogP3.32
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168652805
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168544300
2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906
2-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169338870
6-methoxy-2-(3-methylphenyl)-1,3-benzoxazole
CID 135041335
2-[[4-(1,3-benzoxazol-2-yl)-2-methylphenyl]hydrazinylidene]propanedinitrile
CID 169338193
1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
CID 168604323
2-(4-methoxyphenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 17092669
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-phenoxyacetamide
CID 17092656

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile (CID 169340301) is 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile is COc1cccc(-c2nc3ccc(NN=C(C#N)C#N)cc3o2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
The InChIKey is RSTRLYLMJMIDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O2/c1-23-14-4-2-3-11(7-14)17-20-15-6-5-12(8-16(15)24-17)21-22-13(9-18)10-19/h2-8,21H,1H3.
What are the key properties of 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile?
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile has a molecular weight of 317.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).