2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile

C13H14N2O — CID 70633338

IUPAC2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O/c1-13(2,3)9(8-14)12-15-10-6-4-5-7-11(10)16-12/h4-7,9H,1-3H3
InChIKeyZDNJORBNMPYHOV-UHFFFAOYSA-N
MW214.27 g/mol
LogP3.48
Rot. Bonds1

About 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile

2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile (PubChem CID 70633338) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
PubChem CID70633338
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
SMILESCC(C)(C)C(C#N)c1nc2ccccc2o1
InChIInChI=1S/C13H14N2O/c1-13(2,3)9(8-14)12-15-10-6-4-5-7-11(10)16-12/h4-7,9H,1-3H3
InChIKeyZDNJORBNMPYHOV-UHFFFAOYSA-N
XLogP3.48
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908
2-(dibromomethyl)-1,3-benzoxazole
CID 91619168
(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
CID 95310419
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943
2-(1-phenylbutan-2-yl)-1,3-benzoxazole
CID 166439592
S-[(3R)-3-(1,3-benzoxazol-2-yl)-3-cyano-2-oxopropyl] ethanethioate
CID 41076181
(2S,4S)-2-(1,3-benzoxazol-2-yl)-4-(3-tert-butylphenoxy)-3-oxopentanenitrile
CID 51966317
2-methyl-1,3-benzoxazole;hydroiodide
CID 173239449
2-(3-methylpentan-3-yl)-1,3-benzoxazole
CID 70835474
2-[[(2S)-2-(1,3-benzoxazol-2-yl)propyl]amino]pyridine-3-carbonitrile
CID 95971400
2-[1-(2-methylsulfonylphenyl)sulfanylethyl]-1,3-benzoxazole
CID 75448154

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile (CID 70633338) is 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile is CC(C)(C)C(C#N)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile?
The InChIKey is ZDNJORBNMPYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2,3)9(8-14)12-15-10-6-4-5-7-11(10)16-12/h4-7,9H,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile?
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile has a molecular weight of 214.27 g/mol, XLogP of 3.48, 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-2-yl)-3,3-dimethylbutanenitrile is sourced from PubChem (CID 70633338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).