2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one

C14H13ClN2O — CID 11977372

IUPAC2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)c1nccnc1Cl
InChIInChI=1S/C14H13ClN2O/c1-2-11(12-14(15)17-9-8-16-12)13(18)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3
InChIKeyDSKKLLICJQWECG-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.51
Rot. Bonds4

About 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one

2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one (PubChem CID 11977372) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one
PubChem CID11977372
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)c1nccnc1Cl
InChIInChI=1S/C14H13ClN2O/c1-2-11(12-14(15)17-9-8-16-12)13(18)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3
InChIKeyDSKKLLICJQWECG-UHFFFAOYSA-N
XLogP3.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,3-dichloro-1-phenylpentan-1-one
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1-(4-chloro-3-ethylphenyl)-2-phenylbutan-1-one
CID 146008361
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
2-(2-chloropyridine-3-carbonyl)butanoic acid
CID 54180532
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
N-[(3-butoxyphenyl)-(3-chloropyrazin-2-yl)methyl]benzamide
CID 89168129
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
N-[2-(1-oxo-1-phenylbutan-2-yl)phenyl]benzamide
CID 134947552
2-phenyl-1-pyrazin-2-ylbutan-1-one
CID 114973044
(2S)-1-(3-hydroxyphenyl)-2-phenylbutan-1-one
CID 125480458

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one?
The IUPAC name of 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one (CID 11977372) is 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one?
The canonical SMILES for 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)c1nccnc1Cl.
What is the InChIKey of 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one?
The InChIKey is DSKKLLICJQWECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-2-11(12-14(15)17-9-8-16-12)13(18)10-6-4-3-5-7-10/h3-9,11H,2H2,1H3.
What are the key properties of 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one?
2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one has a molecular weight of 260.72 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropyrazin-2-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 11977372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).