5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole

C6H7BrN2O3 — CID 54126789

IUPAC5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole
SMILESCOc1cc(C(CBr)N=O)on1
InChIInChI=1S/C6H7BrN2O3/c1-11-6-2-5(12-9-6)4(3-7)8-10/h2,4H,3H2,1H3
InChIKeyNRNHLKNWZIXJFZ-UHFFFAOYSA-N
MW235.04 g/mol
LogP1.89
Rot. Bonds4

About 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole

5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole (PubChem CID 54126789) has the molecular formula C6H7BrN2O3 and a molecular weight of 235.04 g/mol. Its IUPAC name is 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole.

Molecular Properties

Compound Name5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole
PubChem CID54126789
Molecular FormulaC6H7BrN2O3
Molecular Weight235.04 g/mol
Exact Mass233.96
IUPAC Name5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole
SMILESCOc1cc(C(CBr)N=O)on1
InChIInChI=1S/C6H7BrN2O3/c1-11-6-2-5(12-9-6)4(3-7)8-10/h2,4H,3H2,1H3
InChIKeyNRNHLKNWZIXJFZ-UHFFFAOYSA-N
XLogP1.89
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.04
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Methoxy-1,2-oxazol-5-yl)acetonitrile
CID 84762527
2-Fluoro-2-(3-methoxy-1,2-oxazol-5-yl)ethan-1-amine
CID 165613026
2,2,2-Trifluoro-1-(3-methoxy-1,2-oxazol-5-yl)ethan-1-amine
CID 165850278
2,2-Difluoro-1-(3-methoxy-1,2-oxazol-5-yl)ethan-1-amine
CID 165980464
1-(3-Methoxyisoxazol-5-YL)ethan-1-amine
CID 12196363
2-(3-Methoxy-1,2-oxazol-5-yl)propan-2-amine;hydrochloride
CID 21292277
2-(3-Methoxy-1,2-oxazol-5-yl)propan-2-amine
CID 21292278
5-(2-Bromoethyl)-3-methoxy-1,2-oxazole
CID 21837574
5-Ethyl-3-methoxy-1,2-oxazole
CID 68092898
5-(1-Bromoethyl)-3-methoxy-1,2-oxazole
CID 70352671
2-(3-Methoxy-1,2-oxazol-5-yl)ethan-1-amine
CID 98012856
N-[2-bromo-1-(3-methoxy-1,2-oxazol-5-yl)ethylidene]hydroxylamine
CID 136270388

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole?
The IUPAC name of 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole (CID 54126789) is 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole.
What is the SMILES notation for 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole?
The canonical SMILES for 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole is COc1cc(C(CBr)N=O)on1.
What is the InChIKey of 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole?
The InChIKey is NRNHLKNWZIXJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O3/c1-11-6-2-5(12-9-6)4(3-7)8-10/h2,4H,3H2,1H3.
What are the key properties of 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole?
5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole has a molecular weight of 235.04 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-1-nitrosoethyl)-3-methoxy-1,2-oxazole is sourced from PubChem (CID 54126789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).