N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide

C9H13BrN2O2 — CID 80660169

IUPACN-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCN(CCBr)C(=O)c1cc(C)on1
InChIInChI=1S/C9H13BrN2O2/c1-3-12(5-4-10)9(13)8-6-7(2)14-11-8/h6H,3-5H2,1-2H3
InChIKeyHAWGTIXEXHKGSJ-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.84
Rot. Bonds4

About N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide

N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 80660169) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID80660169
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC NameN-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCN(CCBr)C(=O)c1cc(C)on1
InChIInChI=1S/C9H13BrN2O2/c1-3-12(5-4-10)9(13)8-6-7(2)14-11-8/h6H,3-5H2,1-2H3
InChIKeyHAWGTIXEXHKGSJ-UHFFFAOYSA-N
XLogP1.84
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.84
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-benzyl-N-(2-bromoethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 80661970
N-(3-bromopropyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 106441445
N-ethyl-N,5-dimethyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 130615848
5-methyl-N,N-bis(prop-2-enyl)-1,2-oxazole-3-carboxamide
CID 25237561
N-ethyl-5-methyl-N-(piperidin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 79720535
N-ethyl-N-[(3-fluorophenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51073091
N-(2-chloroethyl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 66156018
N-(2-bromoethyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 80660747
ethane;1-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 144886330
2-[cyclopropylmethyl-(5-methyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 43655885
N-(2-bromoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 80661347
3-[(5-tert-butyl-1,2-oxazole-3-carbonyl)-ethylamino]propanoic acid
CID 119190915

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide (CID 80660169) is N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide is CCN(CCBr)C(=O)c1cc(C)on1.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HAWGTIXEXHKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-3-12(5-4-10)9(13)8-6-7(2)14-11-8/h6H,3-5H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide?
N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 261.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 80660169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).