[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate

C11H9Br2NO4 — CID 3987245

IUPAC[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1C=C[N+](=O)[O-]
InChIInChI=1S/C11H9Br2NO4/c1-2-10(15)18-11-7(3-4-14(16)17)5-8(12)6-9(11)13/h3-6H,2H2,1H3
InChIKeySTZCAWWSEFIFMU-UHFFFAOYSA-N
MW379.00 g/mol
LogP3.77
Rot. Bonds4

About [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate

[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate (PubChem CID 3987245) has the molecular formula C11H9Br2NO4 and a molecular weight of 379.00 g/mol. Its IUPAC name is [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate.

Molecular Properties

Compound Name[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
PubChem CID3987245
Molecular FormulaC11H9Br2NO4
Molecular Weight379.00 g/mol
Exact Mass376.89
IUPAC Name[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1C=C[N+](=O)[O-]
InChIInChI=1S/C11H9Br2NO4/c1-2-10(15)18-11-7(3-4-14(16)17)5-8(12)6-9(11)13/h3-6H,2H2,1H3
InChIKeySTZCAWWSEFIFMU-UHFFFAOYSA-N
XLogP3.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.00
LogP ≤ 53.77
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate?
The IUPAC name of [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate (CID 3987245) is [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate.
What is the SMILES notation for [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate?
The canonical SMILES for [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate is CCC(=O)Oc1c(Br)cc(Br)cc1C=C[N+](=O)[O-].
What is the InChIKey of [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate?
The InChIKey is STZCAWWSEFIFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO4/c1-2-10(15)18-11-7(3-4-14(16)17)5-8(12)6-9(11)13/h3-6H,2H2,1H3.
What are the key properties of [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate?
[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate has a molecular weight of 379.00 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate is sourced from PubChem (CID 3987245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).