1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide

C13H14BrNO — CID 2826962

IUPAC1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide
SMILESCC(=O)C[n+]1cc2ccccc2cc1C.[Br-]
InChIInChI=1S/C13H14NO.BrH/c1-10-7-12-5-3-4-6-13(12)9-14(10)8-11(2)15;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyQESCLFUJGZRYHJ-UHFFFAOYSA-M
MW280.17 g/mol
LogP-0.97
Rot. Bonds2

About 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide

1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide (PubChem CID 2826962) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide.

Molecular Properties

Compound Name1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide
PubChem CID2826962
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide
SMILESCC(=O)C[n+]1cc2ccccc2cc1C.[Br-]
InChIInChI=1S/C13H14NO.BrH/c1-10-7-12-5-3-4-6-13(12)9-14(10)8-11(2)15;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyQESCLFUJGZRYHJ-UHFFFAOYSA-M
XLogP-0.97
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
Lauryl Isoquinolinium Bromide
CID 7132
3-Methylquinoline
CID 11926
3-Methylisoquinoline
CID 14306
Quinolinium, 1-ethyl-, iodide (1:1)
CID 69446
(Isobutyl)quinoline
CID 74005
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
5-Methylquinoline
CID 24312
1-Phenethyl-2-picolinium bromide
CID 82720
2-Isoquinolinium-2-yl-1-phenylethan-1-one bromide
CID 2794851

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide?
The IUPAC name of 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide (CID 2826962) is 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide.
What is the SMILES notation for 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide?
The canonical SMILES for 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide is CC(=O)C[n+]1cc2ccccc2cc1C.[Br-].
What is the InChIKey of 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide?
The InChIKey is QESCLFUJGZRYHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.BrH/c1-10-7-12-5-3-4-6-13(12)9-14(10)8-11(2)15;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide?
1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide has a molecular weight of 280.17 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylisoquinolin-2-ium-2-yl)propan-2-one bromide is sourced from PubChem (CID 2826962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).