2-(1,3-benzoxazol-6-yl)propanenitrile

C10H8N2O — CID 21437237

IUPAC2-(1,3-benzoxazol-6-yl)propanenitrile
SMILESCC(C#N)c1ccc2ncoc2c1
InChIInChI=1S/C10H8N2O/c1-7(5-11)8-2-3-9-10(4-8)13-6-12-9/h2-4,6-7H,1H3
InChIKeyFRBHOWOXNGXWGN-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.45
Rot. Bonds1

About 2-(1,3-benzoxazol-6-yl)propanenitrile

2-(1,3-benzoxazol-6-yl)propanenitrile (PubChem CID 21437237) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)propanenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)propanenitrile
PubChem CID21437237
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2-(1,3-benzoxazol-6-yl)propanenitrile
SMILESCC(C#N)c1ccc2ncoc2c1
InChIInChI=1S/C10H8N2O/c1-7(5-11)8-2-3-9-10(4-8)13-6-12-9/h2-4,6-7H,1H3
InChIKeyFRBHOWOXNGXWGN-UHFFFAOYSA-N
XLogP2.45
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
2-(1,3-benzoxazol-6-yl)-2-pyrazin-2-ylacetonitrile
CID 116833380
1-(1,3-benzoxazol-6-yl)-1-chloro-N,N-dimethylmethanamine
CID 116915255
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914373
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
1-(1,3-benzoxazol-6-yl)-3-methylsulfanylpropan-1-ol
CID 116831147
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
CID 116938203

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)propanenitrile?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)propanenitrile (CID 21437237) is 2-(1,3-benzoxazol-6-yl)propanenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)propanenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)propanenitrile is CC(C#N)c1ccc2ncoc2c1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)propanenitrile?
The InChIKey is FRBHOWOXNGXWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-7(5-11)8-2-3-9-10(4-8)13-6-12-9/h2-4,6-7H,1H3.
What are the key properties of 2-(1,3-benzoxazol-6-yl)propanenitrile?
2-(1,3-benzoxazol-6-yl)propanenitrile has a molecular weight of 172.19 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)propanenitrile is sourced from PubChem (CID 21437237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).