2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid

C12H11BrO3 — CID 170466678

IUPAC2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C#CCCBr)c1C(=O)O
InChIInChI=1S/C12H11BrO3/c1-16-10-7-4-6-9(5-2-3-8-13)11(10)12(14)15/h4,6-7H,3,8H2,1H3,(H,14,15)
InChIKeyHLSIBUGAHMBLMK-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.53
Rot. Bonds3

About 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid

2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid (PubChem CID 170466678) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
PubChem CID170466678
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Name2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C#CCCBr)c1C(=O)O
InChIInChI=1S/C12H11BrO3/c1-16-10-7-4-6-9(5-2-3-8-13)11(10)12(14)15/h4,6-7H,3,8H2,1H3,(H,14,15)
InChIKeyHLSIBUGAHMBLMK-UHFFFAOYSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
tert-butyl 2-(4-bromobut-1-ynyl)benzoate
CID 170467009

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid?
The IUPAC name of 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid (CID 170466678) is 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid is COc1cccc(C#CCCBr)c1C(=O)O.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid?
The InChIKey is HLSIBUGAHMBLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-16-10-7-4-6-9(5-2-3-8-13)11(10)12(14)15/h4,6-7H,3,8H2,1H3,(H,14,15).
What are the key properties of 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid?
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid has a molecular weight of 283.12 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid is sourced from PubChem (CID 170466678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).