methyl 3-(3-bromopropanoyl)benzoate

C11H11BrO3 — CID 90976878

IUPACmethyl 3-(3-bromopropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)CCBr)c1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12/h2-4,7H,5-6H2,1H3
InChIKeyIZCOVESMEGVAFZ-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-(3-bromopropanoyl)benzoate

methyl 3-(3-bromopropanoyl)benzoate (PubChem CID 90976878) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 3-(3-bromopropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromopropanoyl)benzoate
PubChem CID90976878
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 3-(3-bromopropanoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)CCBr)c1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12/h2-4,7H,5-6H2,1H3
InChIKeyIZCOVESMEGVAFZ-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.44
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

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate
CID 174726726
methyl 3-acetylbenzoate
CID 15094405
1-(3-aminophenyl)-3-bromopropan-1-one
CID 67069014
methyl 3-(2,2,3,3,3-pentafluoropropanoyl)benzoate
CID 146011015
methyl 3-fluorobenzoate
CID 521184
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromopropanoyl)benzoate?
The IUPAC name of methyl 3-(3-bromopropanoyl)benzoate (CID 90976878) is methyl 3-(3-bromopropanoyl)benzoate.
What is the SMILES notation for methyl 3-(3-bromopropanoyl)benzoate?
The canonical SMILES for methyl 3-(3-bromopropanoyl)benzoate is COC(=O)c1cccc(C(=O)CCBr)c1.
What is the InChIKey of methyl 3-(3-bromopropanoyl)benzoate?
The InChIKey is IZCOVESMEGVAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-11(14)9-4-2-3-8(7-9)10(13)5-6-12/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 3-(3-bromopropanoyl)benzoate?
methyl 3-(3-bromopropanoyl)benzoate has a molecular weight of 271.11 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromopropanoyl)benzoate is sourced from PubChem (CID 90976878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).