3-methoxy-4-phenylcyclobut-3-ene-1,2-dione

C11H8O3 — CID 10352447

IUPAC3-methoxy-4-phenylcyclobut-3-ene-1,2-dione
SMILESCOc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C11H8O3/c1-14-11-8(9(12)10(11)13)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyLCMBLCHIHPQQMN-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.96
Rot. Bonds2

About 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione

3-methoxy-4-phenylcyclobut-3-ene-1,2-dione (PubChem CID 10352447) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methoxy-4-phenylcyclobut-3-ene-1,2-dione
PubChem CID10352447
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-methoxy-4-phenylcyclobut-3-ene-1,2-dione
SMILESCOc1c(-c2ccccc2)c(=O)c1=O
InChIInChI=1S/C11H8O3/c1-14-11-8(9(12)10(11)13)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyLCMBLCHIHPQQMN-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.96
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

CID 115019
CID 115019
CID 562087
CID 562087
CID 77698
CID 77698
CID 180510
CID 180510
CID 189985
CID 189985
CID 71657973
CID 71657973
CID 562359
CID 562359
CID 335806
CID 335806
CID 11775935
CID 11775935
CID 12292599
CID 12292599
CID 2760261
CID 2760261
CID 11344911
CID 11344911

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione (CID 10352447) is 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione is COc1c(-c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione?
The InChIKey is LCMBLCHIHPQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-14-11-8(9(12)10(11)13)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione?
3-methoxy-4-phenylcyclobut-3-ene-1,2-dione has a molecular weight of 188.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-phenylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10352447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).