propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate

C13H13BrN2O3 — CID 660967

IUPACpropan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate
SMILESCC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C13H13BrN2O3/c1-8(2)19-12(17)6-16-7-15-11-4-3-9(14)5-10(11)13(16)18/h3-5,7-8H,6H2,1-2H3
InChIKeyVOTMRGAEXRLYEO-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.11
Rot. Bonds3

About propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate

propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate (PubChem CID 660967) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate
PubChem CID660967
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namepropan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate
SMILESCC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C13H13BrN2O3/c1-8(2)19-12(17)6-16-7-15-11-4-3-9(14)5-10(11)13(16)18/h3-5,7-8H,6H2,1-2H3
InChIKeyVOTMRGAEXRLYEO-UHFFFAOYSA-N
XLogP2.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate?
The IUPAC name of propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate (CID 660967) is propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate is CC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate?
The InChIKey is VOTMRGAEXRLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-8(2)19-12(17)6-16-7-15-11-4-3-9(14)5-10(11)13(16)18/h3-5,7-8H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate?
propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate has a molecular weight of 325.16 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 660967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).