4-pentylbenzoyl bromide

C12H15BrO — CID 87349955

IUPAC4-pentylbenzoyl bromide
SMILESCCCCCc1ccc(C(=O)Br)cc1
InChIInChI=1S/C12H15BrO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
InChIKeyCZZRVELOZKQQQG-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.95
Rot. Bonds5

About 4-pentylbenzoyl bromide

4-pentylbenzoyl bromide (PubChem CID 87349955) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 4-pentylbenzoyl bromide.

Molecular Properties

Compound Name4-pentylbenzoyl bromide
PubChem CID87349955
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name4-pentylbenzoyl bromide
SMILESCCCCCc1ccc(C(=O)Br)cc1
InChIInChI=1S/C12H15BrO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
InChIKeyCZZRVELOZKQQQG-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-bromo-2,2-difluoro-1-(4-pentylphenyl)ethanone
CID 146007782
sodium 4-decylbenzoate
CID 68743346
4-octylbenzamide;hydrochloride
CID 131740255
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
4-(4-dodecylphenyl)benzoic acid
CID 3092136
(E)-3-bromo-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10813476
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053

Frequently Asked Questions

What is the IUPAC name of 4-pentylbenzoyl bromide?
The IUPAC name of 4-pentylbenzoyl bromide (CID 87349955) is 4-pentylbenzoyl bromide.
What is the SMILES notation for 4-pentylbenzoyl bromide?
The canonical SMILES for 4-pentylbenzoyl bromide is CCCCCc1ccc(C(=O)Br)cc1.
What is the InChIKey of 4-pentylbenzoyl bromide?
The InChIKey is CZZRVELOZKQQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3.
What are the key properties of 4-pentylbenzoyl bromide?
4-pentylbenzoyl bromide has a molecular weight of 255.15 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylbenzoyl bromide is sourced from PubChem (CID 87349955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).