2-[(3-bromophenyl)methyl]pentanoyl chloride

C12H14BrClO — CID 150172455

IUPAC2-[(3-bromophenyl)methyl]pentanoyl chloride
SMILESCCCC(Cc1cccc(Br)c1)C(=O)Cl
InChIInChI=1S/C12H14BrClO/c1-2-4-10(12(14)15)7-9-5-3-6-11(13)8-9/h3,5-6,8,10H,2,4,7H2,1H3
InChIKeyFJSGBWBZFWBILM-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.17
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]pentanoyl chloride

2-[(3-bromophenyl)methyl]pentanoyl chloride (PubChem CID 150172455) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]pentanoyl chloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]pentanoyl chloride
PubChem CID150172455
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name2-[(3-bromophenyl)methyl]pentanoyl chloride
SMILESCCCC(Cc1cccc(Br)c1)C(=O)Cl
InChIInChI=1S/C12H14BrClO/c1-2-4-10(12(14)15)7-9-5-3-6-11(13)8-9/h3,5-6,8,10H,2,4,7H2,1H3
InChIKeyFJSGBWBZFWBILM-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
CID 129383991
ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
CID 44890952
2-(aminomethyl)-N-[(3-bromophenyl)methyl]pentanamide
CID 65229446
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
1-(3-bromophenyl)octan-2-ol
CID 63411241
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]pentanoyl chloride?
The IUPAC name of 2-[(3-bromophenyl)methyl]pentanoyl chloride (CID 150172455) is 2-[(3-bromophenyl)methyl]pentanoyl chloride.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]pentanoyl chloride?
The canonical SMILES for 2-[(3-bromophenyl)methyl]pentanoyl chloride is CCCC(Cc1cccc(Br)c1)C(=O)Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]pentanoyl chloride?
The InChIKey is FJSGBWBZFWBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-2-4-10(12(14)15)7-9-5-3-6-11(13)8-9/h3,5-6,8,10H,2,4,7H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]pentanoyl chloride?
2-[(3-bromophenyl)methyl]pentanoyl chloride has a molecular weight of 289.60 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]pentanoyl chloride is sourced from PubChem (CID 150172455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).