ethyl 3-(3-bromopropanoyl)-2-methylbenzoate

C13H15BrO3 — CID 134632561

IUPACethyl 3-(3-bromopropanoyl)-2-methylbenzoate
SMILESCCOC(=O)c1cccc(C(=O)CCBr)c1C
InChIInChI=1S/C13H15BrO3/c1-3-17-13(16)11-6-4-5-10(9(11)2)12(15)7-8-14/h4-6H,3,7-8H2,1-2H3
InChIKeyAVHQNZZRZWQPBN-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.14
Rot. Bonds5

About ethyl 3-(3-bromopropanoyl)-2-methylbenzoate

ethyl 3-(3-bromopropanoyl)-2-methylbenzoate (PubChem CID 134632561) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 3-(3-bromopropanoyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropanoyl)-2-methylbenzoate
PubChem CID134632561
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 3-(3-bromopropanoyl)-2-methylbenzoate
SMILESCCOC(=O)c1cccc(C(=O)CCBr)c1C
InChIInChI=1S/C13H15BrO3/c1-3-17-13(16)11-6-4-5-10(9(11)2)12(15)7-8-14/h4-6H,3,7-8H2,1-2H3
InChIKeyAVHQNZZRZWQPBN-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.14
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

ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
3-bromo-1-(2-ethoxy-3-hydroxyphenyl)propan-1-one
CID 134624516
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
CID 134640830
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropanoyl)-2-methylbenzoate?
The IUPAC name of ethyl 3-(3-bromopropanoyl)-2-methylbenzoate (CID 134632561) is ethyl 3-(3-bromopropanoyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 3-(3-bromopropanoyl)-2-methylbenzoate?
The canonical SMILES for ethyl 3-(3-bromopropanoyl)-2-methylbenzoate is CCOC(=O)c1cccc(C(=O)CCBr)c1C.
What is the InChIKey of ethyl 3-(3-bromopropanoyl)-2-methylbenzoate?
The InChIKey is AVHQNZZRZWQPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-17-13(16)11-6-4-5-10(9(11)2)12(15)7-8-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(3-bromopropanoyl)-2-methylbenzoate?
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate has a molecular weight of 299.16 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropanoyl)-2-methylbenzoate is sourced from PubChem (CID 134632561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).