4-(4-bromobut-1-ynyl)-3-methylbenzoic acid

C12H11BrO2 — CID 170466371

IUPAC4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C#CCCBr
InChIInChI=1S/C12H11BrO2/c1-9-8-11(12(14)15)6-5-10(9)4-2-3-7-13/h5-6,8H,3,7H2,1H3,(H,14,15)
InChIKeyHHLFZSHWPRCEMY-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.83
Rot. Bonds2

About 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid

4-(4-bromobut-1-ynyl)-3-methylbenzoic acid (PubChem CID 170466371) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
PubChem CID170466371
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C#CCCBr
InChIInChI=1S/C12H11BrO2/c1-9-8-11(12(14)15)6-5-10(9)4-2-3-7-13/h5-6,8H,3,7H2,1H3,(H,14,15)
InChIKeyHHLFZSHWPRCEMY-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid?
The IUPAC name of 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid (CID 170466371) is 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C#CCCBr.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid?
The InChIKey is HHLFZSHWPRCEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-9-8-11(12(14)15)6-5-10(9)4-2-3-7-13/h5-6,8H,3,7H2,1H3,(H,14,15).
What are the key properties of 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid?
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid has a molecular weight of 267.12 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-3-methylbenzoic acid is sourced from PubChem (CID 170466371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).