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

C9H10O2 — CID 69338270

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate
SMILESCOC(C)=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H6O2/c1-2-5-4-6(5)3-1;1-3(4)5-2/h1-4H;1-2H3
InChIKeyCQGQFOANZZXPEV-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.85
Rot. Bonds

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

bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate (PubChem CID 69338270) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate
PubChem CID69338270
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate
SMILESCOC(C)=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H6O2/c1-2-5-4-6(5)3-1;1-3(4)5-2/h1-4H;1-2H3
InChIKeyCQGQFOANZZXPEV-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate (CID 69338270) is bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate is COC(C)=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate?
The InChIKey is CQGQFOANZZXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H6O2/c1-2-5-4-6(5)3-1;1-3(4)5-2/h1-4H;1-2H3.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl acetate has a molecular weight of 150.18 g/mol, XLogP of 1.85, 0 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 acetate is sourced from PubChem (CID 69338270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).