2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

C12H13BrN2O2 — CID 166505833

IUPAC2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILESCCN(C(=O)CBr)c1ccc2nc(C)oc2c1
InChIInChI=1S/C12H13BrN2O2/c1-3-15(12(16)7-13)9-4-5-10-11(6-9)17-8(2)14-10/h4-6H,3,7H2,1-2H3
InChIKeyPLJMMDAVHLHWOK-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.88
Rot. Bonds3

About 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide (PubChem CID 166505833) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
PubChem CID166505833
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILESCCN(C(=O)CBr)c1ccc2nc(C)oc2c1
InChIInChI=1S/C12H13BrN2O2/c1-3-15(12(16)7-13)9-4-5-10-11(6-9)17-8(2)14-10/h4-6H,3,7H2,1-2H3
InChIKeyPLJMMDAVHLHWOK-UHFFFAOYSA-N
XLogP2.88
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzamide
CID 175868815
2-bromoacetic acid;2-bromo-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide;N,2-dimethyl-1,3-benzoxazol-6-amine
CID 167680433
4-hydroxy-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115162920
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813
methyl 3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoate
CID 115232332
1-[[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115242854
N-benzyl-N-ethyl-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765217
N-(2-methyl-1,3-benzoxazol-6-yl)carbamoyl bromide
CID 115193310
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide (CID 166505833) is 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide is CCN(C(=O)CBr)c1ccc2nc(C)oc2c1.
What is the InChIKey of 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is PLJMMDAVHLHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-15(12(16)7-13)9-4-5-10-11(6-9)17-8(2)14-10/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 297.15 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 166505833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).