2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid

C11H13BrO3 — CID 171011048

IUPAC2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid
SMILESCOc1cc(CBr)cc(C)c1CC(=O)O
InChIInChI=1S/C11H13BrO3/c1-7-3-8(6-12)4-10(15-2)9(7)5-11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyWFDOOWIGHIWXFF-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.53
Rot. Bonds4

About 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid

2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid (PubChem CID 171011048) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid
PubChem CID171011048
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid
SMILESCOc1cc(CBr)cc(C)c1CC(=O)O
InChIInChI=1S/C11H13BrO3/c1-7-3-8(6-12)4-10(15-2)9(7)5-11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14)
InChIKeyWFDOOWIGHIWXFF-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methoxy-5-methylphenyl)acetic acid
CID 117287612
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
2-(2,4-dimethoxy-3,6-dimethylphenyl)acetic acid
CID 84689068
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-[4-(chloromethyl)-2,6-dimethylphenyl]acetic acid
CID 171022213
2-(2-bromo-4-chloro-6-methoxyphenyl)acetic acid
CID 84811631
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
ethyl 2-[2-bromo-5-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006243
1-(4-bromo-3-methoxy-5-methylphenyl)propan-2-one
CID 84805482
2-(3-chloro-2-methoxy-4,6-dimethylphenyl)acetic acid
CID 84692181

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid (CID 171011048) is 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid is COc1cc(CBr)cc(C)c1CC(=O)O.
What is the InChIKey of 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid?
The InChIKey is WFDOOWIGHIWXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7-3-8(6-12)4-10(15-2)9(7)5-11(13)14/h3-4H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid?
2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid has a molecular weight of 273.13 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-methoxy-6-methylphenyl]acetic acid is sourced from PubChem (CID 171011048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).