8,8-dibromoquinazolin-4-one

C8H4Br2N2O — CID 174762623

IUPAC8,8-dibromoquinazolin-4-one
SMILESO=C1N=CN=C2C1=CC=CC2(Br)Br
InChIInChI=1S/C8H4Br2N2O/c9-8(10)3-1-2-5-6(8)11-4-12-7(5)13/h1-4H
InChIKeyPTZGRPSEWZQFNC-UHFFFAOYSA-N
MW303.94 g/mol
LogP1.98
Rot. Bonds

About 8,8-dibromoquinazolin-4-one

8,8-dibromoquinazolin-4-one (PubChem CID 174762623) has the molecular formula C8H4Br2N2O and a molecular weight of 303.94 g/mol. Its IUPAC name is 8,8-dibromoquinazolin-4-one.

Molecular Properties

Compound Name8,8-dibromoquinazolin-4-one
PubChem CID174762623
Molecular FormulaC8H4Br2N2O
Molecular Weight303.94 g/mol
Exact Mass301.87
IUPAC Name8,8-dibromoquinazolin-4-one
SMILESO=C1N=CN=C2C1=CC=CC2(Br)Br
InChIInChI=1S/C8H4Br2N2O/c9-8(10)3-1-2-5-6(8)11-4-12-7(5)13/h1-4H
InChIKeyPTZGRPSEWZQFNC-UHFFFAOYSA-N
XLogP1.98
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.94
LogP ≤ 51.98
H-Bond Donors ≤ 50
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 8,8-dibromoquinazolin-4-one?
The IUPAC name of 8,8-dibromoquinazolin-4-one (CID 174762623) is 8,8-dibromoquinazolin-4-one.
What is the SMILES notation for 8,8-dibromoquinazolin-4-one?
The canonical SMILES for 8,8-dibromoquinazolin-4-one is O=C1N=CN=C2C1=CC=CC2(Br)Br.
What is the InChIKey of 8,8-dibromoquinazolin-4-one?
The InChIKey is PTZGRPSEWZQFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N2O/c9-8(10)3-1-2-5-6(8)11-4-12-7(5)13/h1-4H.
What are the key properties of 8,8-dibromoquinazolin-4-one?
8,8-dibromoquinazolin-4-one has a molecular weight of 303.94 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dibromoquinazolin-4-one is sourced from PubChem (CID 174762623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).