(2,6-dibromophenyl) prop-2-enoate

C9H6Br2O2 — CID 91415970

IUPAC(2,6-dibromophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cccc1Br
InChIInChI=1S/C9H6Br2O2/c1-2-8(12)13-9-6(10)4-3-5-7(9)11/h2-5H,1H2
InChIKeyNESBOEURCBKNFZ-UHFFFAOYSA-N
MW305.95 g/mol
LogP3.30
Rot. Bonds2

About (2,6-dibromophenyl) prop-2-enoate

(2,6-dibromophenyl) prop-2-enoate (PubChem CID 91415970) has the molecular formula C9H6Br2O2 and a molecular weight of 305.95 g/mol. Its IUPAC name is (2,6-dibromophenyl) prop-2-enoate.

Molecular Properties

Compound Name(2,6-dibromophenyl) prop-2-enoate
PubChem CID91415970
Molecular FormulaC9H6Br2O2
Molecular Weight305.95 g/mol
Exact Mass303.87
IUPAC Name(2,6-dibromophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cccc1Br
InChIInChI=1S/C9H6Br2O2/c1-2-8(12)13-9-6(10)4-3-5-7(9)11/h2-5H,1H2
InChIKeyNESBOEURCBKNFZ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.95
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dibromophenyl) prop-2-enoate?
The IUPAC name of (2,6-dibromophenyl) prop-2-enoate (CID 91415970) is (2,6-dibromophenyl) prop-2-enoate.
What is the SMILES notation for (2,6-dibromophenyl) prop-2-enoate?
The canonical SMILES for (2,6-dibromophenyl) prop-2-enoate is C=CC(=O)Oc1c(Br)cccc1Br.
What is the InChIKey of (2,6-dibromophenyl) prop-2-enoate?
The InChIKey is NESBOEURCBKNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O2/c1-2-8(12)13-9-6(10)4-3-5-7(9)11/h2-5H,1H2.
What are the key properties of (2,6-dibromophenyl) prop-2-enoate?
(2,6-dibromophenyl) prop-2-enoate has a molecular weight of 305.95 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromophenyl) prop-2-enoate is sourced from PubChem (CID 91415970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).