2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide

C13H13N3O2 — CID 61127889

IUPAC2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide
SMILESCC(C)(C#N)NC(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H13N3O2/c1-13(2,8-14)15-12(17)7-10-9-5-3-4-6-11(9)18-16-10/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyBCHYFEIKEKQUGD-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.79
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide

2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide (PubChem CID 61127889) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide
PubChem CID61127889
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide
SMILESCC(C)(C#N)NC(=O)Cc1noc2ccccc12
InChIInChI=1S/C13H13N3O2/c1-13(2,8-14)15-12(17)7-10-9-5-3-4-6-11(9)18-16-10/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyBCHYFEIKEKQUGD-UHFFFAOYSA-N
XLogP1.79
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-(2-methylbutan-2-yl)acetamide
CID 46554827
2-(1,2-benzoxazol-3-yl)-N-(1-chloro-2-methylbutan-2-yl)acetamide
CID 114303639
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
2-(1,2-benzoxazol-3-yl)-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170629
2-(1,2-benzoxazol-3-yl)-N-(4,5,6-trimethylpyrimidin-2-yl)acetamide
CID 162626547
2-(1,2-benzoxazol-3-yl)-N-(2-methoxyphenyl)acetamide
CID 1235350
2-(1,2-benzoxazol-3-yl)-N',N'-diphenylacetohydrazide
CID 47009947
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
2-(1,2-benzoxazol-3-yl)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 52572922
2-(1,2-benzoxazol-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 22519739
2-(1,2-benzoxazol-3-yl)-N-(2-propoxyphenyl)acetamide
CID 51217571
2-(1,2-benzoxazol-3-yl)-N-[(2R)-2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]acetamide
CID 96567175

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide (CID 61127889) is 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide is CC(C)(C#N)NC(=O)Cc1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide?
The InChIKey is BCHYFEIKEKQUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-13(2,8-14)15-12(17)7-10-9-5-3-4-6-11(9)18-16-10/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide?
2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide has a molecular weight of 243.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-N-(2-cyanopropan-2-yl)acetamide is sourced from PubChem (CID 61127889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).