6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one

C10H8BrClN2O — CID 136862960

IUPAC6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
SMILESCc1cc(Br)cc2c(=O)[nH]c(CCl)nc12
InChIInChI=1S/C10H8BrClN2O/c1-5-2-6(11)3-7-9(5)13-8(4-12)14-10(7)15/h2-3H,4H2,1H3,(H,13,14,15)
InChIKeyHLMVLUAHNYYEOE-UHFFFAOYSA-N
MW287.54 g/mol
LogP2.73
Rot. Bonds1

About 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one

6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one (PubChem CID 136862960) has the molecular formula C10H8BrClN2O and a molecular weight of 287.54 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
PubChem CID136862960
Molecular FormulaC10H8BrClN2O
Molecular Weight287.54 g/mol
Exact Mass285.95
IUPAC Name6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
SMILESCc1cc(Br)cc2c(=O)[nH]c(CCl)nc12
InChIInChI=1S/C10H8BrClN2O/c1-5-2-6(11)3-7-9(5)13-8(4-12)14-10(7)15/h2-3H,4H2,1H3,(H,13,14,15)
InChIKeyHLMVLUAHNYYEOE-UHFFFAOYSA-N
XLogP2.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one (CID 136862960) is 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one is Cc1cc(Br)cc2c(=O)[nH]c(CCl)nc12.
What is the InChIKey of 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one?
The InChIKey is HLMVLUAHNYYEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O/c1-5-2-6(11)3-7-9(5)13-8(4-12)14-10(7)15/h2-3H,4H2,1H3,(H,13,14,15).
What are the key properties of 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one?
6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one has a molecular weight of 287.54 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 136862960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).