(2-bromophenyl) 3-methylbutanoate

C11H13BrO2 — CID 121271794

IUPAC(2-bromophenyl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccccc1Br
InChIInChI=1S/C11H13BrO2/c1-8(2)7-11(13)14-10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKeyBXOKFTOKAYHBIZ-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.40
Rot. Bonds3

About (2-bromophenyl) 3-methylbutanoate

(2-bromophenyl) 3-methylbutanoate (PubChem CID 121271794) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is (2-bromophenyl) 3-methylbutanoate.

Molecular Properties

Compound Name(2-bromophenyl) 3-methylbutanoate
PubChem CID121271794
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name(2-bromophenyl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccccc1Br
InChIInChI=1S/C11H13BrO2/c1-8(2)7-11(13)14-10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3
InChIKeyBXOKFTOKAYHBIZ-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
4-(2-bromophenoxy)pentan-2-one
CID 64698957
(3S)-3-(2-bromophenoxy)butanoic acid
CID 71742862
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619
(2-bromophenyl) 4-hydroxypent-2-enoate
CID 174533443
N-[1-(2-bromophenoxy)propan-2-yl]acetamide
CID 69419717
2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
CID 117242120
bromobenzene;propyl 3-methylbutanoate
CID 174540636
3-(2-bromophenoxy)butanethioamide
CID 82093583
1-bromo-2-prop-1-en-2-yloxybenzene
CID 156775393
phenyl 3-hydroxybutanoate
CID 15128113
(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 3-methylbutanoate?
The IUPAC name of (2-bromophenyl) 3-methylbutanoate (CID 121271794) is (2-bromophenyl) 3-methylbutanoate.
What is the SMILES notation for (2-bromophenyl) 3-methylbutanoate?
The canonical SMILES for (2-bromophenyl) 3-methylbutanoate is CC(C)CC(=O)Oc1ccccc1Br.
What is the InChIKey of (2-bromophenyl) 3-methylbutanoate?
The InChIKey is BXOKFTOKAYHBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8(2)7-11(13)14-10-6-4-3-5-9(10)12/h3-6,8H,7H2,1-2H3.
What are the key properties of (2-bromophenyl) 3-methylbutanoate?
(2-bromophenyl) 3-methylbutanoate has a molecular weight of 257.13 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 3-methylbutanoate is sourced from PubChem (CID 121271794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).