bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate

C16H11BrO2 — CID 118078033

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC)c1Br.c1cc2cc-2c1
InChIInChI=1S/C10H7BrO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,2H3;1-4H
InChIKeyOXQBXEBNNHXNQM-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.88
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate (PubChem CID 118078033) has the molecular formula C16H11BrO2 and a molecular weight of 315.17 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
PubChem CID118078033
Molecular FormulaC16H11BrO2
Molecular Weight315.17 g/mol
Exact Mass313.99
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
SMILESC#Cc1cccc(C(=O)OC)c1Br.c1cc2cc-2c1
InChIInChI=1S/C10H7BrO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,2H3;1-4H
InChIKeyOXQBXEBNNHXNQM-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-ethynylbenzoate
CID 118078006
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
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-[1-(naphthalen-2-ylamino)propyl]benzoate
CID 87312936
methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
CID 122688483
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
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
methyl 2-fluoro-4-(3-fluorophenyl)benzoate
CID 75488480

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate (CID 118078033) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate is C#Cc1cccc(C(=O)OC)c1Br.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate?
The InChIKey is OXQBXEBNNHXNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2.C6H4/c1-3-7-5-4-6-8(9(7)11)10(12)13-2;1-2-5-4-6(5)3-1/h1,4-6H,2H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate has a molecular weight of 315.17 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate is sourced from PubChem (CID 118078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).