2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide

C13H13N3O3 — CID 115174971

IUPAC2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
SMILESCn1c(=O)oc2cc(NC(=O)C(C)(C)C#N)ccc21
InChIInChI=1S/C13H13N3O3/c1-13(2,7-14)11(17)15-8-4-5-9-10(6-8)19-12(18)16(9)3/h4-6H,1-3H3,(H,15,17)
InChIKeyBSSHGJQVEZZISB-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.62
Rot. Bonds2

About 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide

2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide (PubChem CID 115174971) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide.

Molecular Properties

Compound Name2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
PubChem CID115174971
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
SMILESCn1c(=O)oc2cc(NC(=O)C(C)(C)C#N)ccc21
InChIInChI=1S/C13H13N3O3/c1-13(2,7-14)11(17)15-8-4-5-9-10(6-8)19-12(18)16(9)3/h4-6H,1-3H3,(H,15,17)
InChIKeyBSSHGJQVEZZISB-UHFFFAOYSA-N
XLogP1.62
TPSA88.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
2-cyano-2-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
CID 60778781
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 111474627
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)acetamide
CID 110662181
2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 53007873
4-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-phenylpentanamide
CID 110608238
1-(2-hydroxy-2-phenylpropyl)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 111335653
2-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanenitrile
CID 115129047
2-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]methyl]butanenitrile
CID 115253561
2,2,6,6-tetramethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)morpholine-4-carboxamide
CID 99829453
4-amino-3-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanamide
CID 115156250

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide?
The IUPAC name of 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide (CID 115174971) is 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide.
What is the SMILES notation for 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide?
The canonical SMILES for 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide is Cn1c(=O)oc2cc(NC(=O)C(C)(C)C#N)ccc21.
What is the InChIKey of 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide?
The InChIKey is BSSHGJQVEZZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-13(2,7-14)11(17)15-8-4-5-9-10(6-8)19-12(18)16(9)3/h4-6H,1-3H3,(H,15,17).
What are the key properties of 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide?
2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide has a molecular weight of 259.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide is sourced from PubChem (CID 115174971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).