2-(3-bromopropyl)-5-methylbenzoic acid

C11H13BrO2 — CID 118808242

IUPAC2-(3-bromopropyl)-5-methylbenzoic acid
SMILESCc1ccc(CCCBr)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO2/c1-8-4-5-9(3-2-6-12)10(7-8)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeySEXQKXJXCSDPCE-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.02
Rot. Bonds4

About 2-(3-bromopropyl)-5-methylbenzoic acid

2-(3-bromopropyl)-5-methylbenzoic acid (PubChem CID 118808242) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-(3-bromopropyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-bromopropyl)-5-methylbenzoic acid
PubChem CID118808242
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-(3-bromopropyl)-5-methylbenzoic acid
SMILESCc1ccc(CCCBr)c(C(=O)O)c1
InChIInChI=1S/C11H13BrO2/c1-8-4-5-9(3-2-6-12)10(7-8)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeySEXQKXJXCSDPCE-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117221381
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-5-methylbenzoic acid?
The IUPAC name of 2-(3-bromopropyl)-5-methylbenzoic acid (CID 118808242) is 2-(3-bromopropyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3-bromopropyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3-bromopropyl)-5-methylbenzoic acid is Cc1ccc(CCCBr)c(C(=O)O)c1.
What is the InChIKey of 2-(3-bromopropyl)-5-methylbenzoic acid?
The InChIKey is SEXQKXJXCSDPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-4-5-9(3-2-6-12)10(7-8)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 2-(3-bromopropyl)-5-methylbenzoic acid?
2-(3-bromopropyl)-5-methylbenzoic acid has a molecular weight of 257.13 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-5-methylbenzoic acid is sourced from PubChem (CID 118808242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).