bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid

C9H8O3 — CID 174739505

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H4O3/c1-2-5-4-6(5)3-1;1-2(4)3(5)6/h1-4H;1H3,(H,5,6)
InChIKeyYSKCFRHOMPNMRX-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.33
Rot. Bonds1

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

bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid (PubChem CID 174739505) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid
PubChem CID174739505
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H4O3/c1-2-5-4-6(5)3-1;1-2(4)3(5)6/h1-4H;1H3,(H,5,6)
InChIKeyYSKCFRHOMPNMRX-UHFFFAOYSA-N
XLogP1.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid (CID 174739505) is bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid is CC(=O)C(=O)O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid?
The InChIKey is YSKCFRHOMPNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H4O3/c1-2-5-4-6(5)3-1;1-2(4)3(5)6/h1-4H;1H3,(H,5,6).
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-oxopropanoic acid has a molecular weight of 164.16 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 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;2-oxopropanoic acid is sourced from PubChem (CID 174739505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).