6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one

C12H11Br2N3O — CID 164628866

IUPAC6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one
SMILESCN(C)/C=C/c1nc2c(Br)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C12H11Br2N3O/c1-17(2)4-3-10-15-11-8(12(18)16-10)5-7(13)6-9(11)14/h3-6H,1-2H3,(H,15,16,18)/b4-3+
InChIKeyCBOPQXLQHUPWAH-ONEGZZNKSA-N
MW373.05 g/mol
LogP2.98
Rot. Bonds2

About 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one

6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one (PubChem CID 164628866) has the molecular formula C12H11Br2N3O and a molecular weight of 373.05 g/mol. Its IUPAC name is 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one
PubChem CID164628866
Molecular FormulaC12H11Br2N3O
Molecular Weight373.05 g/mol
Exact Mass370.93
IUPAC Name6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one
SMILESCN(C)/C=C/c1nc2c(Br)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C12H11Br2N3O/c1-17(2)4-3-10-15-11-8(12(18)16-10)5-7(13)6-9(11)14/h3-6H,1-2H3,(H,15,16,18)/b4-3+
InChIKeyCBOPQXLQHUPWAH-ONEGZZNKSA-N
XLogP2.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one (CID 164628866) is 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one is CN(C)/C=C/c1nc2c(Br)cc(Br)cc2c(=O)[nH]1.
What is the InChIKey of 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one?
The InChIKey is CBOPQXLQHUPWAH-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11Br2N3O/c1-17(2)4-3-10-15-11-8(12(18)16-10)5-7(13)6-9(11)14/h3-6H,1-2H3,(H,15,16,18)/b4-3+.
What are the key properties of 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one has a molecular weight of 373.05 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 164628866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).