ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate

C15H15BrO5 — CID 69163103

IUPACethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1c2ccc(Br)cc2C(=O)OC1(C)C
InChIInChI=1S/C15H15BrO5/c1-4-20-14(19)12(17)11-9-6-5-8(16)7-10(9)13(18)21-15(11,2)3/h5-7,11H,4H2,1-3H3
InChIKeyYQVZZBVVINSWHM-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.61
Rot. Bonds3

About ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate

ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate (PubChem CID 69163103) has the molecular formula C15H15BrO5 and a molecular weight of 355.18 g/mol. Its IUPAC name is ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate
PubChem CID69163103
Molecular FormulaC15H15BrO5
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Nameethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1c2ccc(Br)cc2C(=O)OC1(C)C
InChIInChI=1S/C15H15BrO5/c1-4-20-14(19)12(17)11-9-6-5-8(16)7-10(9)13(18)21-15(11,2)3/h5-7,11H,4H2,1-3H3
InChIKeyYQVZZBVVINSWHM-UHFFFAOYSA-N
XLogP2.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate (CID 69163103) is ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate is CCOC(=O)C(=O)C1c2ccc(Br)cc2C(=O)OC1(C)C.
What is the InChIKey of ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate?
The InChIKey is YQVZZBVVINSWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO5/c1-4-20-14(19)12(17)11-9-6-5-8(16)7-10(9)13(18)21-15(11,2)3/h5-7,11H,4H2,1-3H3.
What are the key properties of ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate?
ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate has a molecular weight of 355.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-bromo-3,3-dimethyl-1-oxo-4H-isochromen-4-yl)-2-oxoacetate is sourced from PubChem (CID 69163103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).