methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate

C12H9BrF2N2O3 — CID 148961008

IUPACmethyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate
SMILESCOC(=O)C(F)(F)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C12H9BrF2N2O3/c1-20-11(19)12(14,15)5-17-6-16-9-3-2-7(13)4-8(9)10(17)18/h2-4,6H,5H2,1H3
InChIKeyPRUYJAGJJQAWOI-UHFFFAOYSA-N
MW347.12 g/mol
LogP1.97
Rot. Bonds3

About methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate

methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate (PubChem CID 148961008) has the molecular formula C12H9BrF2N2O3 and a molecular weight of 347.12 g/mol. Its IUPAC name is methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate
PubChem CID148961008
Molecular FormulaC12H9BrF2N2O3
Molecular Weight347.12 g/mol
Exact Mass345.98
IUPAC Namemethyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate
SMILESCOC(=O)C(F)(F)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C12H9BrF2N2O3/c1-20-11(19)12(14,15)5-17-6-16-9-3-2-7(13)4-8(9)10(17)18/h2-4,6H,5H2,1H3
InChIKeyPRUYJAGJJQAWOI-UHFFFAOYSA-N
XLogP1.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate?
The IUPAC name of methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate (CID 148961008) is methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate.
What is the SMILES notation for methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate?
The canonical SMILES for methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate is COC(=O)C(F)(F)Cn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate?
The InChIKey is PRUYJAGJJQAWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O3/c1-20-11(19)12(14,15)5-17-6-16-9-3-2-7(13)4-8(9)10(17)18/h2-4,6H,5H2,1H3.
What are the key properties of methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate?
methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate has a molecular weight of 347.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 148961008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).