N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide

C12H13BrN2O2 — CID 54122602

IUPACN-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide
SMILESCc1ccc2oc(CC(=O)NCCBr)nc2c1
InChIInChI=1S/C12H13BrN2O2/c1-8-2-3-10-9(6-8)15-12(17-10)7-11(16)14-5-4-13/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyNOUFPAKDQQBJAN-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.19
Rot. Bonds4

About N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide

N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide (PubChem CID 54122602) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide
PubChem CID54122602
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC NameN-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide
SMILESCc1ccc2oc(CC(=O)NCCBr)nc2c1
InChIInChI=1S/C12H13BrN2O2/c1-8-2-3-10-9(6-8)15-12(17-10)7-11(16)14-5-4-13/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKeyNOUFPAKDQQBJAN-UHFFFAOYSA-N
XLogP2.19
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone
CID 54431192
N-[2-(3,4-dimethylphenoxy)ethyl]-3-(5-methyl-1,3-benzoxazol-2-yl)propanamide
CID 100510330
N-[2-(4-fluorophenoxy)ethyl]-3-(5-methyl-1,3-benzoxazol-2-yl)propanamide
CID 100510362
2-(4-chlorophenyl)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858538
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
2-(1,3-benzoxazol-2-yl)-N-(2-chloro-5-methylphenyl)acetamide
CID 20719453
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
2-(methoxymethyl)-5-methyl-1,3-benzoxazole
CID 123289847
1-cyclopropyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]methanamine
CID 60918378
2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole
CID 142008394
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
4-ethyl-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857949

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide?
The IUPAC name of N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide (CID 54122602) is N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide.
What is the SMILES notation for N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide?
The canonical SMILES for N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide is Cc1ccc2oc(CC(=O)NCCBr)nc2c1.
What is the InChIKey of N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide?
The InChIKey is NOUFPAKDQQBJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-2-3-10-9(6-8)15-12(17-10)7-11(16)14-5-4-13/h2-3,6H,4-5,7H2,1H3,(H,14,16).
What are the key properties of N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide?
N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide has a molecular weight of 297.15 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide is sourced from PubChem (CID 54122602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).