6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one

C9H7BrClN2O2+ — CID 137159113

IUPAC6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one
SMILESCn1c(O)[nH+]c2cc(Cl)c(Br)cc2c1=O
InChIInChI=1S/C9H6BrClN2O2/c1-13-8(14)4-2-5(10)6(11)3-7(4)12-9(13)15/h2-3H,1H3,(H,12,15)/p+1
InChIKeyWITLWNFFMOFRBT-UHFFFAOYSA-O
MW290.52 g/mol
LogP1.47
Rot. Bonds

About 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one

6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one (PubChem CID 137159113) has the molecular formula C9H7BrClN2O2+ and a molecular weight of 290.52 g/mol. Its IUPAC name is 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one.

Molecular Properties

Compound Name6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one
PubChem CID137159113
Molecular FormulaC9H7BrClN2O2+
Molecular Weight290.52 g/mol
Exact Mass288.94
IUPAC Name6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one
SMILESCn1c(O)[nH+]c2cc(Cl)c(Br)cc2c1=O
InChIInChI=1S/C9H6BrClN2O2/c1-13-8(14)4-2-5(10)6(11)3-7(4)12-9(13)15/h2-3H,1H3,(H,12,15)/p+1
InChIKeyWITLWNFFMOFRBT-UHFFFAOYSA-O
XLogP1.47
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.52
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one?
The IUPAC name of 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one (CID 137159113) is 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one.
What is the SMILES notation for 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one?
The canonical SMILES for 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one is Cn1c(O)[nH+]c2cc(Cl)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one?
The InChIKey is WITLWNFFMOFRBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6BrClN2O2/c1-13-8(14)4-2-5(10)6(11)3-7(4)12-9(13)15/h2-3H,1H3,(H,12,15)/p+1.
What are the key properties of 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one?
6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one has a molecular weight of 290.52 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-2-hydroxy-3-methylquinazolin-1-ium-4-one is sourced from PubChem (CID 137159113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).