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

C12H9BrN2O3 — CID 121000664

IUPAC5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(/C(Br)=C/c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O3/c1-8-11(15(16)17)12(18-14-8)10(13)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyCZFPEMDNDMDUMN-YFHOEESVSA-N
MW309.12 g/mol
LogP3.78
Rot. Bonds3

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

5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 121000664) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID121000664
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(/C(Br)=C/c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9BrN2O3/c1-8-11(15(16)17)12(18-14-8)10(13)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyCZFPEMDNDMDUMN-YFHOEESVSA-N
XLogP3.78
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(Z)-1-bromo-2-phenylethenyl]-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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole (CID 121000664) is 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(/C(Br)=C/c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is CZFPEMDNDMDUMN-YFHOEESVSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c1-8-11(15(16)17)12(18-14-8)10(13)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-.
What are the key properties of 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 309.12 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-bromo-2-phenylethenyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 121000664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).