2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide

C12H13N3O3 — CID 89398509

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C12H13N3O3/c1-8(2)13-14-11(16)7-15-9-5-3-4-6-10(9)18-12(15)17/h3-6H,7H2,1-2H3,(H,14,16)
InChIKeyFKBWNEPVXWZHQG-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.11
Rot. Bonds3

About 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide

2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide (PubChem CID 89398509) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide
PubChem CID89398509
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C12H13N3O3/c1-8(2)13-14-11(16)7-15-9-5-3-4-6-10(9)18-12(15)17/h3-6H,7H2,1-2H3,(H,14,16)
InChIKeyFKBWNEPVXWZHQG-UHFFFAOYSA-N
XLogP1.11
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 4051540
N-cyano-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 79194815
2-methyl-2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 61262096
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
N-(3-acetamido-2-methylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134019204
N-(2-methoxyethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3580508
N-(2-ethylbutyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 115612682
2-methyl-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 62676565
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
N-(4-ethyl-1H-pyrazol-5-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 115680796
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide (CID 89398509) is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide is CC(C)=NNC(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide?
The InChIKey is FKBWNEPVXWZHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(2)13-14-11(16)7-15-9-5-3-4-6-10(9)18-12(15)17/h3-6H,7H2,1-2H3,(H,14,16).
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide?
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide has a molecular weight of 247.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 89398509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).