(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone

C14H12BrNO2 — CID 99640942

IUPAC(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
SMILESCOc1cccc(C(=O)[C@@H](Br)c2ccncc2)c1
InChIInChI=1S/C14H12BrNO2/c1-18-12-4-2-3-11(9-12)14(17)13(15)10-5-7-16-8-6-10/h2-9,13H,1H3/t13-/m0/s1
InChIKeyQGHMUUZOYJRVTD-ZDUSSCGKSA-N
MW306.16 g/mol
LogP3.41
Rot. Bonds4

About (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone

(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone (PubChem CID 99640942) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
PubChem CID99640942
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
SMILESCOc1cccc(C(=O)[C@@H](Br)c2ccncc2)c1
InChIInChI=1S/C14H12BrNO2/c1-18-12-4-2-3-11(9-12)14(17)13(15)10-5-7-16-8-6-10/h2-9,13H,1H3/t13-/m0/s1
InChIKeyQGHMUUZOYJRVTD-ZDUSSCGKSA-N
XLogP3.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282260
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
1-(3-methoxyphenyl)-3-pyridin-4-ylbut-2-en-1-one
CID 86237720
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
2-(3-methoxyphenyl)-2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 94280101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone?
The IUPAC name of (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone (CID 99640942) is (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone is COc1cccc(C(=O)[C@@H](Br)c2ccncc2)c1.
What is the InChIKey of (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone?
The InChIKey is QGHMUUZOYJRVTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-18-12-4-2-3-11(9-12)14(17)13(15)10-5-7-16-8-6-10/h2-9,13H,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone?
(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone has a molecular weight of 306.16 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 99640942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).