methyl 2-bromo-3-ethynylbenzoate

C10H7BrO2 — CID 118078006

IUPACmethyl 2-bromo-3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC)c1Br
InChIInChI=1S/C10H7BrO2/c1-3-7-5-4-6-8(9(7)11)10(12)13-2/h1,4-6H,2H3
InChIKeyNRDAJTFPBXVOOC-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.22
Rot. Bonds1

About methyl 2-bromo-3-ethynylbenzoate

methyl 2-bromo-3-ethynylbenzoate (PubChem CID 118078006) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is methyl 2-bromo-3-ethynylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-ethynylbenzoate
PubChem CID118078006
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Namemethyl 2-bromo-3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC)c1Br
InChIInChI=1S/C10H7BrO2/c1-3-7-5-4-6-8(9(7)11)10(12)13-2/h1,4-6H,2H3
InChIKeyNRDAJTFPBXVOOC-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-ethynylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
CID 118078399
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-amino-3-ethynylbenzoate
CID 87312575
methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
CID 122688483
methyl 2-bromo-3-(2-chloropropanoyl)benzoate
CID 134648539
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-bromo-3-(2-methoxyethenyl)benzoate
CID 140927615
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-cyano-2-fluorobenzoate
CID 91882344
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-ethynylbenzoate?
The IUPAC name of methyl 2-bromo-3-ethynylbenzoate (CID 118078006) is methyl 2-bromo-3-ethynylbenzoate.
What is the SMILES notation for methyl 2-bromo-3-ethynylbenzoate?
The canonical SMILES for methyl 2-bromo-3-ethynylbenzoate is C#Cc1cccc(C(=O)OC)c1Br.
What is the InChIKey of methyl 2-bromo-3-ethynylbenzoate?
The InChIKey is NRDAJTFPBXVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-3-7-5-4-6-8(9(7)11)10(12)13-2/h1,4-6H,2H3.
What are the key properties of methyl 2-bromo-3-ethynylbenzoate?
methyl 2-bromo-3-ethynylbenzoate has a molecular weight of 239.07 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-ethynylbenzoate is sourced from PubChem (CID 118078006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).