methyl 4-(2-bromoethynyl)benzoate;propan-2-one

C13H13BrO3 — CID 153322482

IUPACmethyl 4-(2-bromoethynyl)benzoate;propan-2-one
SMILESCC(C)=O.COC(=O)c1ccc(C#CBr)cc1
InChIInChI=1S/C10H7BrO2.C3H6O/c1-13-10(12)9-4-2-8(3-5-9)6-7-11;1-3(2)4/h2-5H,1H3;1-2H3
InChIKeyKWNLRISGNSWOHO-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.77
Rot. Bonds1

About methyl 4-(2-bromoethynyl)benzoate;propan-2-one

methyl 4-(2-bromoethynyl)benzoate;propan-2-one (PubChem CID 153322482) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 4-(2-bromoethynyl)benzoate;propan-2-one.

Molecular Properties

Compound Namemethyl 4-(2-bromoethynyl)benzoate;propan-2-one
PubChem CID153322482
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl 4-(2-bromoethynyl)benzoate;propan-2-one
SMILESCC(C)=O.COC(=O)c1ccc(C#CBr)cc1
InChIInChI=1S/C10H7BrO2.C3H6O/c1-13-10(12)9-4-2-8(3-5-9)6-7-11;1-3(2)4/h2-5H,1H3;1-2H3
InChIKeyKWNLRISGNSWOHO-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-ethynylbenzoate
CID 640163
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
CID 162416896
methyl 4-(chlorocarbamoyl)benzoate
CID 87175338
1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
CID 155392861
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromoethynyl)benzoate;propan-2-one?
The IUPAC name of methyl 4-(2-bromoethynyl)benzoate;propan-2-one (CID 153322482) is methyl 4-(2-bromoethynyl)benzoate;propan-2-one.
What is the SMILES notation for methyl 4-(2-bromoethynyl)benzoate;propan-2-one?
The canonical SMILES for methyl 4-(2-bromoethynyl)benzoate;propan-2-one is CC(C)=O.COC(=O)c1ccc(C#CBr)cc1.
What is the InChIKey of methyl 4-(2-bromoethynyl)benzoate;propan-2-one?
The InChIKey is KWNLRISGNSWOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2.C3H6O/c1-13-10(12)9-4-2-8(3-5-9)6-7-11;1-3(2)4/h2-5H,1H3;1-2H3.
What are the key properties of methyl 4-(2-bromoethynyl)benzoate;propan-2-one?
methyl 4-(2-bromoethynyl)benzoate;propan-2-one has a molecular weight of 297.15 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromoethynyl)benzoate;propan-2-one is sourced from PubChem (CID 153322482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).