6-(bromomethyl)-2-methyl-3H-quinazolin-4-one

C10H9BrN2O — CID 135442581

IUPAC6-(bromomethyl)-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(CBr)cc2c(=O)[nH]1
InChIInChI=1S/C10H9BrN2O/c1-6-12-9-3-2-7(5-11)4-8(9)10(14)13-6/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyYAHALGNQKDVJLJ-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.13
Rot. Bonds1

About 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one

6-(bromomethyl)-2-methyl-3H-quinazolin-4-one (PubChem CID 135442581) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(bromomethyl)-2-methyl-3H-quinazolin-4-one
PubChem CID135442581
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name6-(bromomethyl)-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(CBr)cc2c(=O)[nH]1
InChIInChI=1S/C10H9BrN2O/c1-6-12-9-3-2-7(5-11)4-8(9)10(14)13-6/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyYAHALGNQKDVJLJ-UHFFFAOYSA-N
XLogP2.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.13
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-(bromomethyl)-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one (CID 135442581) is 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one is Cc1nc2ccc(CBr)cc2c(=O)[nH]1.
What is the InChIKey of 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one?
The InChIKey is YAHALGNQKDVJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-6-12-9-3-2-7(5-11)4-8(9)10(14)13-6/h2-4H,5H2,1H3,(H,12,13,14).
What are the key properties of 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one?
6-(bromomethyl)-2-methyl-3H-quinazolin-4-one has a molecular weight of 253.10 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).