2-(4-bromophenyl)-1,3-dioxolane;ethyl formate

C12H15BrO4 — CID 174654427

IUPAC2-(4-bromophenyl)-1,3-dioxolane;ethyl formate
SMILESBrc1ccc(C2OCCO2)cc1.CCOC=O
InChIInChI=1S/C9H9BrO2.C3H6O2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-2-5-3-4/h1-4,9H,5-6H2;3H,2H2,1H3
InChIKeySYMFNMIIZHERHF-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.67
Rot. Bonds3

About 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate

2-(4-bromophenyl)-1,3-dioxolane;ethyl formate (PubChem CID 174654427) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,3-dioxolane;ethyl formate
PubChem CID174654427
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name2-(4-bromophenyl)-1,3-dioxolane;ethyl formate
SMILESBrc1ccc(C2OCCO2)cc1.CCOC=O
InChIInChI=1S/C9H9BrO2.C3H6O2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-2-5-3-4/h1-4,9H,5-6H2;3H,2H2,1H3
InChIKeySYMFNMIIZHERHF-UHFFFAOYSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate?
The IUPAC name of 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate (CID 174654427) is 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate.
What is the SMILES notation for 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate?
The canonical SMILES for 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate is Brc1ccc(C2OCCO2)cc1.CCOC=O.
What is the InChIKey of 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate?
The InChIKey is SYMFNMIIZHERHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.C3H6O2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9;1-2-5-3-4/h1-4,9H,5-6H2;3H,2H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate?
2-(4-bromophenyl)-1,3-dioxolane;ethyl formate has a molecular weight of 303.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,3-dioxolane;ethyl formate is sourced from PubChem (CID 174654427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).