2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide

C12H11N3O3 — CID 115173219

IUPAC2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
SMILESCN(Cc1ccc2oc(=O)[nH]c2c1)C(=O)CC#N
InChIInChI=1S/C12H11N3O3/c1-15(11(16)4-5-13)7-8-2-3-10-9(6-8)14-12(17)18-10/h2-3,6H,4,7H2,1H3,(H,14,17)
InChIKeyYONOSVXDFCLAPX-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.99
Rot. Bonds3

About 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide

2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide (PubChem CID 115173219) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
PubChem CID115173219
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide
SMILESCN(Cc1ccc2oc(=O)[nH]c2c1)C(=O)CC#N
InChIInChI=1S/C12H11N3O3/c1-15(11(16)4-5-13)7-8-2-3-10-9(6-8)14-12(17)18-10/h2-3,6H,4,7H2,1H3,(H,14,17)
InChIKeyYONOSVXDFCLAPX-UHFFFAOYSA-N
XLogP0.99
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503
N-methyl-2-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115175819
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
4-[methyl-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]amino]butanenitrile
CID 115232069
5-[[(4-hydroxy-2-methylbutan-2-yl)-methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115134173
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169282
N-methyl-2-(methylamino)-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115152122
3-amino-N-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115153102
2-hydroxy-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115140837
N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774013
3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115173887

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide?
The IUPAC name of 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide (CID 115173219) is 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide is CN(Cc1ccc2oc(=O)[nH]c2c1)C(=O)CC#N.
What is the InChIKey of 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide?
The InChIKey is YONOSVXDFCLAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15(11(16)4-5-13)7-8-2-3-10-9(6-8)14-12(17)18-10/h2-3,6H,4,7H2,1H3,(H,14,17).
What are the key properties of 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide?
2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide has a molecular weight of 245.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]acetamide is sourced from PubChem (CID 115173219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).