3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile

C11H8BrN3O — CID 47046563

IUPAC3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile
SMILESN#CCCn1cnc2c(Br)cccc2c1=O
InChIInChI=1S/C11H8BrN3O/c12-9-4-1-3-8-10(9)14-7-15(11(8)16)6-2-5-13/h1,3-4,7H,2,6H2
InChIKeyOTSKBDAQAICVBW-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.07
Rot. Bonds2

About 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile

3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile (PubChem CID 47046563) has the molecular formula C11H8BrN3O and a molecular weight of 278.11 g/mol. Its IUPAC name is 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile
PubChem CID47046563
Molecular FormulaC11H8BrN3O
Molecular Weight278.11 g/mol
Exact Mass276.99
IUPAC Name3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile
SMILESN#CCCn1cnc2c(Br)cccc2c1=O
InChIInChI=1S/C11H8BrN3O/c12-9-4-1-3-8-10(9)14-7-15(11(8)16)6-2-5-13/h1,3-4,7H,2,6H2
InChIKeyOTSKBDAQAICVBW-UHFFFAOYSA-N
XLogP2.07
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile?
The IUPAC name of 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile (CID 47046563) is 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile.
What is the SMILES notation for 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile?
The canonical SMILES for 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile is N#CCCn1cnc2c(Br)cccc2c1=O.
What is the InChIKey of 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile?
The InChIKey is OTSKBDAQAICVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O/c12-9-4-1-3-8-10(9)14-7-15(11(8)16)6-2-5-13/h1,3-4,7H,2,6H2.
What are the key properties of 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile?
3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile has a molecular weight of 278.11 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-4-oxoquinazolin-3-yl)propanenitrile is sourced from PubChem (CID 47046563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).