5-bromo-2-(2-methylprop-2-enoxy)benzoic acid

C11H11BrO3 — CID 103604045

IUPAC5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
SMILESC=C(C)COc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H11BrO3/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5H,1,6H2,2H3,(H,13,14)
InChIKeyJYVMSBXWHIPZCP-UHFFFAOYSA-N
MW271.11 g/mol
LogP3.10
Rot. Bonds4

About 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid

5-bromo-2-(2-methylprop-2-enoxy)benzoic acid (PubChem CID 103604045) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
PubChem CID103604045
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
SMILESC=C(C)COc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H11BrO3/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5H,1,6H2,2H3,(H,13,14)
InChIKeyJYVMSBXWHIPZCP-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
CID 103604048
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid
CID 103601808
5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]benzoic acid
CID 107729528
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
5-bromo-2-(2-methoxyethoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097726
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid (CID 103604045) is 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid is C=C(C)COc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid?
The InChIKey is JYVMSBXWHIPZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5H,1,6H2,2H3,(H,13,14).
What are the key properties of 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid?
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid has a molecular weight of 271.11 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylprop-2-enoxy)benzoic acid is sourced from PubChem (CID 103604045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).