2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate

C9H10BrClO2 — CID 71325950

IUPAC2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate
SMILESC=C(Cl)COC(=O)C=CC(Br)=CC
InChIInChI=1S/C9H10BrClO2/c1-3-8(10)4-5-9(12)13-6-7(2)11/h3-5H,2,6H2,1H3
InChIKeyFBHLZGSMABWTCB-UHFFFAOYSA-N
MW265.53 g/mol
LogP3.14
Rot. Bonds4

About 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate

2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate (PubChem CID 71325950) has the molecular formula C9H10BrClO2 and a molecular weight of 265.53 g/mol. Its IUPAC name is 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate.

Molecular Properties

Compound Name2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate
PubChem CID71325950
Molecular FormulaC9H10BrClO2
Molecular Weight265.53 g/mol
Exact Mass263.96
IUPAC Name2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate
SMILESC=C(Cl)COC(=O)C=CC(Br)=CC
InChIInChI=1S/C9H10BrClO2/c1-3-8(10)4-5-9(12)13-6-7(2)11/h3-5H,2,6H2,1H3
InChIKeyFBHLZGSMABWTCB-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate?
The IUPAC name of 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate (CID 71325950) is 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate.
What is the SMILES notation for 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate?
The canonical SMILES for 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate is C=C(Cl)COC(=O)C=CC(Br)=CC.
What is the InChIKey of 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate?
The InChIKey is FBHLZGSMABWTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO2/c1-3-8(10)4-5-9(12)13-6-7(2)11/h3-5H,2,6H2,1H3.
What are the key properties of 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate?
2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate has a molecular weight of 265.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate is sourced from PubChem (CID 71325950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).