bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate

C15H14O2 — CID 67172925

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
SMILESCCOC(=O)c1ccccc1.c1cc2cc-2c1
InChIInChI=1S/C9H10O2.C6H4/c1-2-11-9(10)8-6-4-3-5-7-8;1-2-5-4-6(5)3-1/h3-7H,2H2,1H3;1-4H
InChIKeyXOLWZMCPVOYCIY-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.53
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate (PubChem CID 67172925) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
PubChem CID67172925
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
SMILESCCOC(=O)c1ccccc1.c1cc2cc-2c1
InChIInChI=1S/C9H10O2.C6H4/c1-2-11-9(10)8-6-4-3-5-7-8;1-2-5-4-6(5)3-1/h3-7H,2H2,1H3;1-4H
InChIKeyXOLWZMCPVOYCIY-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-azulen-2-ylbenzoate
CID 122206706
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl benzoate;phthalic acid
CID 159584831
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
ethyl 3-(2-methylphenyl)benzoate
CID 161279352

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate (CID 67172925) is bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate is CCOC(=O)c1ccccc1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate?
The InChIKey is XOLWZMCPVOYCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C6H4/c1-2-11-9(10)8-6-4-3-5-7-8;1-2-5-4-6(5)3-1/h3-7H,2H2,1H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate has a molecular weight of 226.27 g/mol, XLogP of 3.53, 2 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;ethyl benzoate is sourced from PubChem (CID 67172925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).