5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

C13H11BrN2O4 — CID 93011636

IUPAC5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1ccc(Br)cc1/C=C\c1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O4/c1-8-13(16(17)18)12(20-15-8)5-3-9-7-10(14)4-6-11(9)19-2/h3-7H,1-2H3/b5-3-
InChIKeyIKEMNQHARJLXHM-HYXAFXHYSA-N
MW339.15 g/mol
LogP3.83
Rot. Bonds4

About 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole

5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 93011636) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID93011636
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1ccc(Br)cc1/C=C\c1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN2O4/c1-8-13(16(17)18)12(20-15-8)5-3-9-7-10(14)4-6-11(9)19-2/h3-7H,1-2H3/b5-3-
InChIKeyIKEMNQHARJLXHM-HYXAFXHYSA-N
XLogP3.83
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
5-[2-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 71950414
5-[2-(3,4-dimethoxy-5-prop-2-enylphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2978703
5-[2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 2984498
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
3-methyl-5-[2-(5-methylthiophen-2-yl)ethenyl]-4-nitro-1,2-oxazole
CID 71951834
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 93011636) is 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is COc1ccc(Br)cc1/C=C\c1onc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is IKEMNQHARJLXHM-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-8-13(16(17)18)12(20-15-8)5-3-9-7-10(14)4-6-11(9)19-2/h3-7H,1-2H3/b5-3-.
What are the key properties of 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 339.15 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 93011636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).