methyl 2-(3-bromopropanoyl)-6-chlorobenzoate

C11H10BrClO3 — CID 134648924

IUPACmethyl 2-(3-bromopropanoyl)-6-chlorobenzoate
SMILESCOC(=O)c1c(Cl)cccc1C(=O)CCBr
InChIInChI=1S/C11H10BrClO3/c1-16-11(15)10-7(9(14)5-6-12)3-2-4-8(10)13/h2-4H,5-6H2,1H3
InChIKeyJOCKZIAQCFNPMN-UHFFFAOYSA-N
MW305.56 g/mol
LogP3.09
Rot. Bonds4

About methyl 2-(3-bromopropanoyl)-6-chlorobenzoate

methyl 2-(3-bromopropanoyl)-6-chlorobenzoate (PubChem CID 134648924) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is methyl 2-(3-bromopropanoyl)-6-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-bromopropanoyl)-6-chlorobenzoate
PubChem CID134648924
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Namemethyl 2-(3-bromopropanoyl)-6-chlorobenzoate
SMILESCOC(=O)c1c(Cl)cccc1C(=O)CCBr
InChIInChI=1S/C11H10BrClO3/c1-16-11(15)10-7(9(14)5-6-12)3-2-4-8(10)13/h2-4H,5-6H2,1H3
InChIKeyJOCKZIAQCFNPMN-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromopropanoyl)-6-cyanobenzoate
CID 134649369
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
methyl 3-chloro-2-(3-chloropropanoyl)benzoate
CID 134648946
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
CID 134624762
methyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424083
1-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromopropanoyl)-6-chlorobenzoate?
The IUPAC name of methyl 2-(3-bromopropanoyl)-6-chlorobenzoate (CID 134648924) is methyl 2-(3-bromopropanoyl)-6-chlorobenzoate.
What is the SMILES notation for methyl 2-(3-bromopropanoyl)-6-chlorobenzoate?
The canonical SMILES for methyl 2-(3-bromopropanoyl)-6-chlorobenzoate is COC(=O)c1c(Cl)cccc1C(=O)CCBr.
What is the InChIKey of methyl 2-(3-bromopropanoyl)-6-chlorobenzoate?
The InChIKey is JOCKZIAQCFNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c1-16-11(15)10-7(9(14)5-6-12)3-2-4-8(10)13/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-(3-bromopropanoyl)-6-chlorobenzoate?
methyl 2-(3-bromopropanoyl)-6-chlorobenzoate has a molecular weight of 305.56 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromopropanoyl)-6-chlorobenzoate is sourced from PubChem (CID 134648924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).