6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one

C12H9BrCl2N2O — CID 16619810

IUPAC6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1CC1CC1(Cl)Cl
InChIInChI=1S/C12H9BrCl2N2O/c13-8-1-2-10-9(3-8)11(18)17(6-16-10)5-7-4-12(7,14)15/h1-3,6-7H,4-5H2
InChIKeyWRRZFGIKCIVFEB-UHFFFAOYSA-N
MW348.03 g/mol
LogP3.35
Rot. Bonds2

About 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one

6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one (PubChem CID 16619810) has the molecular formula C12H9BrCl2N2O and a molecular weight of 348.03 g/mol. Its IUPAC name is 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one
PubChem CID16619810
Molecular FormulaC12H9BrCl2N2O
Molecular Weight348.03 g/mol
Exact Mass345.93
IUPAC Name6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2ncn1CC1CC1(Cl)Cl
InChIInChI=1S/C12H9BrCl2N2O/c13-8-1-2-10-9(3-8)11(18)17(6-16-10)5-7-4-12(7,14)15/h1-3,6-7H,4-5H2
InChIKeyWRRZFGIKCIVFEB-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one (CID 16619810) is 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one is O=c1c2cc(Br)ccc2ncn1CC1CC1(Cl)Cl.
What is the InChIKey of 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one?
The InChIKey is WRRZFGIKCIVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O/c13-8-1-2-10-9(3-8)11(18)17(6-16-10)5-7-4-12(7,14)15/h1-3,6-7H,4-5H2.
What are the key properties of 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one?
6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one has a molecular weight of 348.03 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one is sourced from PubChem (CID 16619810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).