1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide

C9H13BrNO+ — CID 126957614

IUPAC1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
SMILESBr.CC(=O)Cc1cccc[n+]1C
InChIInChI=1S/C9H12NO.BrH/c1-8(11)7-9-5-3-4-6-10(9)2;/h3-6H,7H2,1-2H3;1H/q+1;
InChIKeyQXBVHDHBHUJQQD-UHFFFAOYSA-N
MW231.11 g/mol
LogP1.22
Rot. Bonds2

About 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide

1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide (PubChem CID 126957614) has the molecular formula C9H13BrNO+ and a molecular weight of 231.11 g/mol. Its IUPAC name is 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide.

Molecular Properties

Compound Name1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
PubChem CID126957614
Molecular FormulaC9H13BrNO+
Molecular Weight231.11 g/mol
Exact Mass230.02
IUPAC Name1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
SMILESBr.CC(=O)Cc1cccc[n+]1C
InChIInChI=1S/C9H12NO.BrH/c1-8(11)7-9-5-3-4-6-10(9)2;/h3-6H,7H2,1-2H3;1H/q+1;
InChIKeyQXBVHDHBHUJQQD-UHFFFAOYSA-N
XLogP1.22
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 51.22
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

N-butyl-2-(1-methylpyridin-1-ium-2-yl)acetamide
CID 71420034
1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-(4-methylphenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone)
CID 173208366
N-[1,6-bis(1-methylpyridin-1-ium-2-yl)-3,4-dioxo-5-(trifluoromethylsulfonylimino)hexan-2-ylidene]-1,1,1-trifluoromethanesulfonamide
CID 88671804
12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
CID 69480324
1-methyl-2-[[(1-methylpyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium diiodide
CID 172728060
1-methyl-2-(phenylselanylmethyl)pyridin-1-ium
CID 51358024
iodomethane;(1-methylpyridin-1-ium-2-yl)methanamine;iodide
CID 158947116
2-(2-chloroethyl)-1-methylpyridin-1-ium iodide
CID 10826863
benzene;1-phenylpropan-2-one
CID 21430852
tert-butyl-dimethyl-[(1-methylpyridin-1-ium-2-yl)methyl]germane
CID 139102151
1-methyl-2-[2-[2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium
CID 139533756

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide?
The IUPAC name of 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide (CID 126957614) is 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide.
What is the SMILES notation for 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide?
The canonical SMILES for 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide is Br.CC(=O)Cc1cccc[n+]1C.
What is the InChIKey of 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide?
The InChIKey is QXBVHDHBHUJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO.BrH/c1-8(11)7-9-5-3-4-6-10(9)2;/h3-6H,7H2,1-2H3;1H/q+1;.
What are the key properties of 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide?
1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide has a molecular weight of 231.11 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide is sourced from PubChem (CID 126957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).