1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione

C14H9BrFNO2 — CID 59763962

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione
SMILESCc1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)ccn1
InChIInChI=1S/C14H9BrFNO2/c1-8-6-10(4-5-17-8)14(19)13(18)9-2-3-12(16)11(15)7-9/h2-7H,1H3
InChIKeyCNHHRGVEVFRXDS-UHFFFAOYSA-N
MW322.13 g/mol
LogP3.36
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione

1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione (PubChem CID 59763962) has the molecular formula C14H9BrFNO2 and a molecular weight of 322.13 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione
PubChem CID59763962
Molecular FormulaC14H9BrFNO2
Molecular Weight322.13 g/mol
Exact Mass320.98
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione
SMILESCc1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)ccn1
InChIInChI=1S/C14H9BrFNO2/c1-8-6-10(4-5-17-8)14(19)13(18)9-2-3-12(16)11(15)7-9/h2-7H,1H3
InChIKeyCNHHRGVEVFRXDS-UHFFFAOYSA-N
XLogP3.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione (CID 59763962) is 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione is Cc1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)ccn1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione?
The InChIKey is CNHHRGVEVFRXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2/c1-8-6-10(4-5-17-8)14(19)13(18)9-2-3-12(16)11(15)7-9/h2-7H,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione?
1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione has a molecular weight of 322.13 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(2-methyl-4-pyridinyl)ethane-1,2-dione is sourced from PubChem (CID 59763962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).