1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione

C13H7BrClNO2 — CID 86621740

IUPAC1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccnc(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C13H7BrClNO2/c14-10-3-1-2-8(6-10)12(17)13(18)9-4-5-16-11(15)7-9/h1-7H
InChIKeyUQCFLDBVJSSOEX-UHFFFAOYSA-N
MW324.56 g/mol
LogP3.56
Rot. Bonds3

About 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione

1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione (PubChem CID 86621740) has the molecular formula C13H7BrClNO2 and a molecular weight of 324.56 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
PubChem CID86621740
Molecular FormulaC13H7BrClNO2
Molecular Weight324.56 g/mol
Exact Mass322.93
IUPAC Name1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccnc(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C13H7BrClNO2/c14-10-3-1-2-8(6-10)12(17)13(18)9-4-5-16-11(15)7-9/h1-7H
InChIKeyUQCFLDBVJSSOEX-UHFFFAOYSA-N
XLogP3.56
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
CID 140967080
N-(4-bromo-2,6-difluorophenyl)-2-chloropyridine-4-carboxamide
CID 65469908
2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
CID 104799261
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione
CID 59772668
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone
CID 15485913
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
1-(3-bromophenyl)-2-[(2-chloro-3-pyridinyl)oxy]ethanone
CID 166021386
3-bromobenzoic acid;ethane
CID 143530590

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione (CID 86621740) is 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione is O=C(C(=O)c1ccnc(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione?
The InChIKey is UQCFLDBVJSSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO2/c14-10-3-1-2-8(6-10)12(17)13(18)9-4-5-16-11(15)7-9/h1-7H.
What are the key properties of 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione?
1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione has a molecular weight of 324.56 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione is sourced from PubChem (CID 86621740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).