[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate

C11H10BrNO4 — CID 121220146

IUPAC[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C\c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c1-8(14)17-7-11(13(15)16)6-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3/b11-6+
InChIKeyIPIZJJFMMJVQFF-IZZDOVSWSA-N
MW300.11 g/mol
LogP2.63
Rot. Bonds4

About [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate

[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate (PubChem CID 121220146) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
PubChem CID121220146
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C\c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H10BrNO4/c1-8(14)17-7-11(13(15)16)6-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3/b11-6+
InChIKeyIPIZJJFMMJVQFF-IZZDOVSWSA-N
XLogP2.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.63
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 [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate 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 [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate (CID 121220146) is [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate is CC(=O)OC/C(=C\c1ccc(Br)cc1)[N+](=O)[O-].
What is the InChIKey of [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate?
The InChIKey is IPIZJJFMMJVQFF-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-8(14)17-7-11(13(15)16)6-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3/b11-6+.
What are the key properties of [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate?
[(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate has a molecular weight of 300.11 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-bromophenyl)-2-nitroprop-2-enyl] acetate is sourced from PubChem (CID 121220146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).