methyl 4-(2-bromopropanoyl)-3-chlorobenzoate

C11H10BrClO3 — CID 134648606

IUPACmethyl 4-(2-bromopropanoyl)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(C(=O)C(C)Br)c(Cl)c1
InChIInChI=1S/C11H10BrClO3/c1-6(12)10(14)8-4-3-7(5-9(8)13)11(15)16-2/h3-6H,1-2H3
InChIKeyDNRJZYFRSUAFGD-UHFFFAOYSA-N
MW305.56 g/mol
LogP3.09
Rot. Bonds3

About methyl 4-(2-bromopropanoyl)-3-chlorobenzoate

methyl 4-(2-bromopropanoyl)-3-chlorobenzoate (PubChem CID 134648606) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is methyl 4-(2-bromopropanoyl)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromopropanoyl)-3-chlorobenzoate
PubChem CID134648606
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Namemethyl 4-(2-bromopropanoyl)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(C(=O)C(C)Br)c(Cl)c1
InChIInChI=1S/C11H10BrClO3/c1-6(12)10(14)8-4-3-7(5-9(8)13)11(15)16-2/h3-6H,1-2H3
InChIKeyDNRJZYFRSUAFGD-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 4-carbamoyl-3-chlorobenzoate
CID 171338558
methyl 3-chloro-4-(dibromomethyl)benzoate
CID 68731754
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 121432519
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-(2-chloro-4-fluorobenzoyl)benzoate
CID 175059139
methyl 4-[(1S)-1-acetamidoethyl]-3-chlorobenzoate
CID 58306484

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromopropanoyl)-3-chlorobenzoate?
The IUPAC name of methyl 4-(2-bromopropanoyl)-3-chlorobenzoate (CID 134648606) is methyl 4-(2-bromopropanoyl)-3-chlorobenzoate.
What is the SMILES notation for methyl 4-(2-bromopropanoyl)-3-chlorobenzoate?
The canonical SMILES for methyl 4-(2-bromopropanoyl)-3-chlorobenzoate is COC(=O)c1ccc(C(=O)C(C)Br)c(Cl)c1.
What is the InChIKey of methyl 4-(2-bromopropanoyl)-3-chlorobenzoate?
The InChIKey is DNRJZYFRSUAFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c1-6(12)10(14)8-4-3-7(5-9(8)13)11(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 4-(2-bromopropanoyl)-3-chlorobenzoate?
methyl 4-(2-bromopropanoyl)-3-chlorobenzoate has a molecular weight of 305.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromopropanoyl)-3-chlorobenzoate is sourced from PubChem (CID 134648606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).