2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile

C17H10N4O — CID 56696672

IUPAC2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C17H10N4O/c18-9-12(10-19)11-20-14-6-7-15-16(8-14)22-17(21-15)13-4-2-1-3-5-13/h1-8,11,20H
InChIKeyXKZUOQMVHWORTH-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.84
Rot. Bonds3

About 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile

2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile (PubChem CID 56696672) has the molecular formula C17H10N4O and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
PubChem CID56696672
Molecular FormulaC17H10N4O
Molecular Weight286.29 g/mol
Exact Mass286.09
IUPAC Name2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C17H10N4O/c18-9-12(10-19)11-20-14-6-7-15-16(8-14)22-17(21-15)13-4-2-1-3-5-13/h1-8,11,20H
InChIKeyXKZUOQMVHWORTH-UHFFFAOYSA-N
XLogP3.84
TPSA85.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168544300
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
N-phenyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]aniline
CID 170716724
2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169339559
2-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169338360
N-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]formamide
CID 168654349
6-phenyl-2-[4-[(E)-2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 23146226
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
6-phenyl-2-[4-[2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 68836717
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]hydrazinylidene]propanedinitrile
CID 169340301
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile (CID 56696672) is 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile?
The InChIKey is XKZUOQMVHWORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O/c18-9-12(10-19)11-20-14-6-7-15-16(8-14)22-17(21-15)13-4-2-1-3-5-13/h1-8,11,20H.
What are the key properties of 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile?
2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile has a molecular weight of 286.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-phenyl-1,3-benzoxazol-6-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 56696672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).