2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one

C17H11BrN2O3 — CID 155541513

IUPAC2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2c(Br)ccc3c2OCO3)nc2ccccc12
InChIInChI=1S/C17H11BrN2O3/c18-12-6-7-14-16(23-9-22-14)10(12)5-8-15-19-13-4-2-1-3-11(13)17(21)20-15/h1-8H,9H2,(H,19,20,21)/b8-5+
InChIKeyQHLAKGGTGCEFLI-VMPITWQZSA-N
MW371.19 g/mol
LogP3.58
Rot. Bonds2

About 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one

2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one (PubChem CID 155541513) has the molecular formula C17H11BrN2O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one
PubChem CID155541513
Molecular FormulaC17H11BrN2O3
Molecular Weight371.19 g/mol
Exact Mass370.00
IUPAC Name2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(/C=C/c2c(Br)ccc3c2OCO3)nc2ccccc12
InChIInChI=1S/C17H11BrN2O3/c18-12-6-7-14-16(23-9-22-14)10(12)5-8-15-19-13-4-2-1-3-11(13)17(21)20-15/h1-8H,9H2,(H,19,20,21)/b8-5+
InChIKeyQHLAKGGTGCEFLI-VMPITWQZSA-N
XLogP3.58
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one (CID 155541513) is 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one is O=c1[nH]c(/C=C/c2c(Br)ccc3c2OCO3)nc2ccccc12.
What is the InChIKey of 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is QHLAKGGTGCEFLI-VMPITWQZSA-N. The full InChI is InChI=1S/C17H11BrN2O3/c18-12-6-7-14-16(23-9-22-14)10(12)5-8-15-19-13-4-2-1-3-11(13)17(21)20-15/h1-8H,9H2,(H,19,20,21)/b8-5+.
What are the key properties of 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one?
2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 371.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-1,3-benzodioxol-4-yl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 155541513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).