4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one

C14H12BrN3O — CID 163238798

IUPAC4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one
SMILESCC1(C)C(=O)c2cc(Br)ccc2-c2ncnc(N)c21
InChIInChI=1S/C14H12BrN3O/c1-14(2)10-11(17-6-18-13(10)16)8-4-3-7(15)5-9(8)12(14)19/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyZYDZJQYHSFJLCR-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.96
Rot. Bonds

About 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one

4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one (PubChem CID 163238798) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one.

Molecular Properties

Compound Name4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one
PubChem CID163238798
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one
SMILESCC1(C)C(=O)c2cc(Br)ccc2-c2ncnc(N)c21
InChIInChI=1S/C14H12BrN3O/c1-14(2)10-11(17-6-18-13(10)16)8-4-3-7(15)5-9(8)12(14)19/h3-6H,1-2H3,(H2,16,17,18)
InChIKeyZYDZJQYHSFJLCR-UHFFFAOYSA-N
XLogP2.96
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one?
The IUPAC name of 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one (CID 163238798) is 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one.
What is the SMILES notation for 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one?
The canonical SMILES for 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one is CC1(C)C(=O)c2cc(Br)ccc2-c2ncnc(N)c21.
What is the InChIKey of 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one?
The InChIKey is ZYDZJQYHSFJLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-14(2)10-11(17-6-18-13(10)16)8-4-3-7(15)5-9(8)12(14)19/h3-6H,1-2H3,(H2,16,17,18).
What are the key properties of 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one?
4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one has a molecular weight of 318.17 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-bromo-5,5-dimethylbenzo[h]quinazolin-6-one is sourced from PubChem (CID 163238798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).