2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate

C11H12BrClO3 — CID 156881818

IUPAC2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
SMILESCC(C)COC(=O)c1cc(O)c(Cl)c(Br)c1
InChIInChI=1S/C11H12BrClO3/c1-6(2)5-16-11(15)7-3-8(12)10(13)9(14)4-7/h3-4,6,14H,5H2,1-2H3
InChIKeyGAGGCOSVSGAQHR-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.62
Rot. Bonds3

About 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate

2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate (PubChem CID 156881818) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
PubChem CID156881818
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
SMILESCC(C)COC(=O)c1cc(O)c(Cl)c(Br)c1
InChIInChI=1S/C11H12BrClO3/c1-6(2)5-16-11(15)7-3-8(12)10(13)9(14)4-7/h3-4,6,14H,5H2,1-2H3
InChIKeyGAGGCOSVSGAQHR-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
bis(2-methylpropyl) 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502142
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
2-methylpropyl 3-bromo-5-fluorobenzoate
CID 142440915
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
CID 165086770
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
bis(2-methylpropyl) 4-bromo-5-ethylbenzene-1,2-dicarboxylate
CID 23502290
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate?
The IUPAC name of 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate (CID 156881818) is 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate.
What is the SMILES notation for 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate?
The canonical SMILES for 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate is CC(C)COC(=O)c1cc(O)c(Cl)c(Br)c1.
What is the InChIKey of 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate?
The InChIKey is GAGGCOSVSGAQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-6(2)5-16-11(15)7-3-8(12)10(13)9(14)4-7/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate?
2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate has a molecular weight of 307.57 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate is sourced from PubChem (CID 156881818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).