2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide

C14H13Br2NO2 — CID 22282260

IUPAC2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
SMILESBr.COc1cccc(C(=O)C(Br)c2cccnc2)c1
InChIInChI=1S/C14H12BrNO2.BrH/c1-18-12-6-2-4-10(8-12)14(17)13(15)11-5-3-7-16-9-11;/h2-9,13H,1H3;1H
InChIKeyDWHQGWVMOHYUGY-UHFFFAOYSA-N
MW387.07 g/mol
LogP3.99
Rot. Bonds4

About 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide

2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide (PubChem CID 22282260) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
PubChem CID22282260
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Name2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
SMILESBr.COc1cccc(C(=O)C(Br)c2cccnc2)c1
InChIInChI=1S/C14H12BrNO2.BrH/c1-18-12-6-2-4-10(8-12)14(17)13(15)11-5-3-7-16-9-11;/h2-9,13H,1H3;1H
InChIKeyDWHQGWVMOHYUGY-UHFFFAOYSA-N
XLogP3.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 53.99
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

(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 99640942
2-bromo-1-(3-chlorophenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282365
2-bromo-1-(4-hydroxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282382
2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
CID 22282292
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
3-methoxy-N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500173
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
CID 23590816
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282239

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide (CID 22282260) is 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide is Br.COc1cccc(C(=O)C(Br)c2cccnc2)c1.
What is the InChIKey of 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide?
The InChIKey is DWHQGWVMOHYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2.BrH/c1-18-12-6-2-4-10(8-12)14(17)13(15)11-5-3-7-16-9-11;/h2-9,13H,1H3;1H.
What are the key properties of 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide?
2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide has a molecular weight of 387.07 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide is sourced from PubChem (CID 22282260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).