N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide

C12H12N2O4 — CID 115175681

IUPACN-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H12N2O4/c1-7(15)11(16)13-6-8-3-4-9-10(5-8)18-12(17)14(9)2/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyNLJCUCLDGRMLSB-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.34
Rot. Bonds3

About N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide

N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide (PubChem CID 115175681) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
PubChem CID115175681
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
SMILESCC(=O)C(=O)NCc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C12H12N2O4/c1-7(15)11(16)13-6-8-3-4-9-10(5-8)18-12(17)14(9)2/h3-5H,6H2,1-2H3,(H,13,16)
InChIKeyNLJCUCLDGRMLSB-UHFFFAOYSA-N
XLogP0.34
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115162532
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
1-cyclopentyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]urea
CID 110775565
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766483

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide?
The IUPAC name of N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide (CID 115175681) is N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide.
What is the SMILES notation for N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide?
The canonical SMILES for N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide is CC(=O)C(=O)NCc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide?
The InChIKey is NLJCUCLDGRMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7(15)11(16)13-6-8-3-4-9-10(5-8)18-12(17)14(9)2/h3-5H,6H2,1-2H3,(H,13,16).
What are the key properties of N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide?
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide has a molecular weight of 248.24 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide is sourced from PubChem (CID 115175681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).