3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide

C12H11BrCl2N2O2 — CID 162321860

IUPAC3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide
SMILESBr.C/C=C/Cn1cnc2c(O)c(Cl)cc(Cl)c2c1=O
InChIInChI=1S/C12H10Cl2N2O2.BrH/c1-2-3-4-16-6-15-10-9(12(16)18)7(13)5-8(14)11(10)17;/h2-3,5-6,17H,4H2,1H3;1H/b3-2+;
InChIKeyRYENMMVZBPRSJF-SQQVDAMQSA-N
MW366.04 g/mol
LogP3.56
Rot. Bonds2

About 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide

3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide (PubChem CID 162321860) has the molecular formula C12H11BrCl2N2O2 and a molecular weight of 366.04 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide
PubChem CID162321860
Molecular FormulaC12H11BrCl2N2O2
Molecular Weight366.04 g/mol
Exact Mass363.94
IUPAC Name3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide
SMILESBr.C/C=C/Cn1cnc2c(O)c(Cl)cc(Cl)c2c1=O
InChIInChI=1S/C12H10Cl2N2O2.BrH/c1-2-3-4-16-6-15-10-9(12(16)18)7(13)5-8(14)11(10)17;/h2-3,5-6,17H,4H2,1H3;1H/b3-2+;
InChIKeyRYENMMVZBPRSJF-SQQVDAMQSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.04
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide?
The IUPAC name of 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide (CID 162321860) is 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide.
What is the SMILES notation for 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide?
The canonical SMILES for 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide is Br.C/C=C/Cn1cnc2c(O)c(Cl)cc(Cl)c2c1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide?
The InChIKey is RYENMMVZBPRSJF-SQQVDAMQSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2.BrH/c1-2-3-4-16-6-15-10-9(12(16)18)7(13)5-8(14)11(10)17;/h2-3,5-6,17H,4H2,1H3;1H/b3-2+;.
What are the key properties of 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide?
3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide has a molecular weight of 366.04 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-5,7-dichloro-8-hydroxyquinazolin-4-one;hydrobromide is sourced from PubChem (CID 162321860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).