CID 169065616

C6H2O3 — CID 169065616

IUPAC—
SMILES[CH]C1=C(C(=O)C1=O)O[CH]
InChIInChI=1S/C6H2O3/c1-3-4(7)5(8)6(3)9-2/h1-2H
InChIKeyNFWSMGYYZLNUOL-UHFFFAOYSA-N
MW122.08 g/mol
LogP0.10
Rot. Bonds1

About CID 169065616

CID 169065616 (PubChem CID 169065616) has the molecular formula C6H2O3 and a molecular weight of 122.08 g/mol.

Molecular Properties

Compound NameCID 169065616
PubChem CID169065616
Molecular FormulaC6H2O3
Molecular Weight122.08 g/mol
Exact Mass122.00
IUPAC Name—
SMILES[CH]C1=C(C(=O)C1=O)O[CH]
InChIInChI=1S/C6H2O3/c1-3-4(7)5(8)6(3)9-2/h1-2H
InChIKeyNFWSMGYYZLNUOL-UHFFFAOYSA-N
XLogP0.10
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity212

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.08
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Methoxy-4-methylcyclobut-3-ene-1,2-dione
CID 13351135
3-Butoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614358
2-Methyl-3,4-dioxocyclobuten-1-olate
CID 40429579
3-Ethyl-4-methoxycyclobut-3-ene-1,2-dione
CID 88998644
3-Hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione
CID 10035472
3-Propan-2-yloxy-4-(trideuteriomethyl)cyclobut-3-ene-1,2-dione
CID 101196670
3-(Deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 101196672

Frequently Asked Questions

What is the IUPAC name of CID 169065616?
The IUPAC name of CID 169065616 (CID 169065616) is not available.
What is the SMILES notation for CID 169065616?
The canonical SMILES for CID 169065616 is [CH]C1=C(C(=O)C1=O)O[CH].
What is the InChIKey of CID 169065616?
The InChIKey is NFWSMGYYZLNUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2O3/c1-3-4(7)5(8)6(3)9-2/h1-2H.
What are the key properties of CID 169065616?
CID 169065616 has a molecular weight of 122.08 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169065616 is sourced from PubChem (CID 169065616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).