5-bromo-3,3-diethyl-1H-pyridine-2,4-dione

C9H12BrNO2 — CID 612394

IUPAC5-bromo-3,3-diethyl-1H-pyridine-2,4-dione
SMILESCCC1(CC)C(=O)NC=C(Br)C1=O
InChIInChI=1S/C9H12BrNO2/c1-3-9(4-2)7(12)6(10)5-11-8(9)13/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyFNSYCVRFKBRCQQ-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.73
Rot. Bonds2

About 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione

5-bromo-3,3-diethyl-1H-pyridine-2,4-dione (PubChem CID 612394) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name5-bromo-3,3-diethyl-1H-pyridine-2,4-dione
PubChem CID612394
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name5-bromo-3,3-diethyl-1H-pyridine-2,4-dione
SMILESCCC1(CC)C(=O)NC=C(Br)C1=O
InChIInChI=1S/C9H12BrNO2/c1-3-9(4-2)7(12)6(10)5-11-8(9)13/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyFNSYCVRFKBRCQQ-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Pyrithyldione
CID 4994
5-(Bromomethyl)-3-methyl-3-propyl-1,2,3,4-tetrahydropyridine-2,4-dione
CID 165588853
5-(Bromomethyl)-3,3-dimethyl-1,2,3,4-tetrahydropyridine-2,4-dione
CID 165588854
5-(Bromomethyl)-3,3-diethyl-1,2,3,4-tetrahydropyridine-2,4-dione
CID 165735376
5-(Bromomethyl)-3-ethyl-3-methyl-1,2,3,4-tetrahydropyridine-2,4-dione
CID 165789941

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione?
The IUPAC name of 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione (CID 612394) is 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione.
What is the SMILES notation for 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione?
The canonical SMILES for 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione is CCC1(CC)C(=O)NC=C(Br)C1=O.
What is the InChIKey of 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione?
The InChIKey is FNSYCVRFKBRCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-3-9(4-2)7(12)6(10)5-11-8(9)13/h5H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione?
5-bromo-3,3-diethyl-1H-pyridine-2,4-dione has a molecular weight of 246.10 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-diethyl-1H-pyridine-2,4-dione is sourced from PubChem (CID 612394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).