6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione

C12H14BrN2O2+ — CID 73345046

IUPAC6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=C(Br)C=CC2=[N+](CC)C1=O
InChIInChI=1S/C12H14BrN2O2/c1-3-14-10-6-5-8(13)7-9(10)11(16)15(4-2)12(14)17/h5-7,9H,3-4H2,1-2H3/q+1
InChIKeyQJNPVSZSCQXCKT-UHFFFAOYSA-N
MW298.16 g/mol
LogP1.91
Rot. Bonds2

About 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione

6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73345046) has the molecular formula C12H14BrN2O2+ and a molecular weight of 298.16 g/mol. Its IUPAC name is 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73345046
Molecular FormulaC12H14BrN2O2+
Molecular Weight298.16 g/mol
Exact Mass297.02
IUPAC Name6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione
SMILESCCN1C(=O)C2C=C(Br)C=CC2=[N+](CC)C1=O
InChIInChI=1S/C12H14BrN2O2/c1-3-14-10-6-5-8(13)7-9(10)11(16)15(4-2)12(14)17/h5-7,9H,3-4H2,1-2H3/q+1
InChIKeyQJNPVSZSCQXCKT-UHFFFAOYSA-N
XLogP1.91
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione (CID 73345046) is 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione is CCN1C(=O)C2C=C(Br)C=CC2=[N+](CC)C1=O.
What is the InChIKey of 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is QJNPVSZSCQXCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN2O2/c1-3-14-10-6-5-8(13)7-9(10)11(16)15(4-2)12(14)17/h5-7,9H,3-4H2,1-2H3/q+1.
What are the key properties of 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione?
6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 298.16 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1,3-diethyl-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73345046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).