2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol

C16H20N4O4 — CID 88807704

IUPAC2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESN#CC(C#N)=C1Nc2ccccc2O1.OCCN(CCO)CCO
InChIInChI=1S/C10H5N3O.C6H15NO3/c11-5-7(6-12)10-13-8-3-1-2-4-9(8)14-10;8-4-1-7(2-5-9)3-6-10/h1-4,13H;8-10H,1-6H2
InChIKeyNRKFIBKVBAUMHD-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.01
Rot. Bonds6

About 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol

2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 88807704) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID88807704
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESN#CC(C#N)=C1Nc2ccccc2O1.OCCN(CCO)CCO
InChIInChI=1S/C10H5N3O.C6H15NO3/c11-5-7(6-12)10-13-8-3-1-2-4-9(8)14-10;8-4-1-7(2-5-9)3-6-10/h1-4,13H;8-10H,1-6H2
InChIKeyNRKFIBKVBAUMHD-UHFFFAOYSA-N
XLogP0.01
TPSA132.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol (CID 88807704) is 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol is N#CC(C#N)=C1Nc2ccccc2O1.OCCN(CCO)CCO.
What is the InChIKey of 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is NRKFIBKVBAUMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O.C6H15NO3/c11-5-7(6-12)10-13-8-3-1-2-4-9(8)14-10;8-4-1-7(2-5-9)3-6-10/h1-4,13H;8-10H,1-6H2.
What are the key properties of 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol?
2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 332.36 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 88807704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).