bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid

C8H6O4 — CID 174547158

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid
SMILESO=C(O)C(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H2O4/c1-2-6-4-3-5(1)6;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)
InChIKeyBEVKJSJJJCJFED-UHFFFAOYSA-N
MW166.13 g/mol
LogP0.82
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid

bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid (PubChem CID 174547158) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid
PubChem CID174547158
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid
SMILESO=C(O)C(=O)O.c1cc2ccc1-2
InChIInChI=1S/C6H4.C2H2O4/c1-2-6-4-3-5(1)6;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)
InChIKeyBEVKJSJJJCJFED-UHFFFAOYSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecacyclo[56.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37.238,41.242,45.246,49.250,53.254,57]nonaconta-1(60),2(90),3,5(89),6(88),7,9(87),10(86),11,13(85),14(84),15,17(83),18(82),19,21(81),22(80),23,25(79),26(78),27,29(77),30(76),31,33(75),34,36,38,40,42,44,46,48,50,52,54,56,58,61,63,65,67,69,71,73-pentatetracontaene
CID 123382186
1,1'-biphenyl;2-hydroxyprop-2-enoic acid
CID 175089915
bis(1,1'-biphenyl);carbonate
CID 23514328
phenyl-(4-phenylphenyl)methanone
CID 155775877
magnesium oxalic acid
CID 54611841
californium;oxalic acid
CID 87427078
oxalic acid;hydrochloride
CID 173369286
bicyclo[2.2.0]hexa-1,3,5-triene;hydroiodide
CID 174258467
acetic acid;1,1'-biphenyl;zinc
CID 70522083
CID 88593477
CID 88593477
acetic acid;1,1'-biphenyl;ethane
CID 91464981
oxalic acid;2-phenylphenol
CID 162319962

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid (CID 174547158) is bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid is O=C(O)C(=O)O.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid?
The InChIKey is BEVKJSJJJCJFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H2O4/c1-2-6-4-3-5(1)6;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6).
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid?
bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid has a molecular weight of 166.13 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;oxalic acid is sourced from PubChem (CID 174547158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).