ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate

C14H15BrN2O3 — CID 10688432

IUPACethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate
SMILESCCOC(=O)CCCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H15BrN2O3/c1-2-20-13(18)4-3-7-17-9-16-12-6-5-10(15)8-11(12)14(17)19/h5-6,8-9H,2-4,7H2,1H3
InChIKeyZRRUHYJBYPVNKJ-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate

ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate (PubChem CID 10688432) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate
PubChem CID10688432
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Nameethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate
SMILESCCOC(=O)CCCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C14H15BrN2O3/c1-2-20-13(18)4-3-7-17-9-16-12-6-5-10(15)8-11(12)14(17)19/h5-6,8-9H,2-4,7H2,1H3
InChIKeyZRRUHYJBYPVNKJ-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate (CID 10688432) is ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate is CCOC(=O)CCCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is ZRRUHYJBYPVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-20-13(18)4-3-7-17-9-16-12-6-5-10(15)8-11(12)14(17)19/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate?
ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 339.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromo-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 10688432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).