butyl 2-(4-bromophenyl)acetate

C12H15BrO2 — CID 67490608

IUPACbutyl 2-(4-bromophenyl)acetate
SMILESCCCCOC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-8-15-12(14)9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyMMLFPGZTRUZTEV-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.33
Rot. Bonds5

About butyl 2-(4-bromophenyl)acetate

butyl 2-(4-bromophenyl)acetate (PubChem CID 67490608) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is butyl 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-bromophenyl)acetate
PubChem CID67490608
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namebutyl 2-(4-bromophenyl)acetate
SMILESCCCCOC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-8-15-12(14)9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyMMLFPGZTRUZTEV-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-bromophenyl)acetate?
The IUPAC name of butyl 2-(4-bromophenyl)acetate (CID 67490608) is butyl 2-(4-bromophenyl)acetate.
What is the SMILES notation for butyl 2-(4-bromophenyl)acetate?
The canonical SMILES for butyl 2-(4-bromophenyl)acetate is CCCCOC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of butyl 2-(4-bromophenyl)acetate?
The InChIKey is MMLFPGZTRUZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-3-8-15-12(14)9-10-4-6-11(13)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of butyl 2-(4-bromophenyl)acetate?
butyl 2-(4-bromophenyl)acetate has a molecular weight of 271.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-bromophenyl)acetate is sourced from PubChem (CID 67490608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).