(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide

C9H12Br2N2O2 — CID 3040058

IUPAC(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1Br.[Br-]
InChIInChI=1S/C9H12BrN2O2.BrH/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyONTMBYVPBKUMFN-UHFFFAOYSA-M
MW340.02 g/mol
LogP-1.66
Rot. Bonds1

About (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide

(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (PubChem CID 3040058) has the molecular formula C9H12Br2N2O2 and a molecular weight of 340.02 g/mol. Its IUPAC name is (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
PubChem CID3040058
Molecular FormulaC9H12Br2N2O2
Molecular Weight340.02 g/mol
Exact Mass337.93
IUPAC Name(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1Br.[Br-]
InChIInChI=1S/C9H12BrN2O2.BrH/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10;/h4-6H,1-3H3;1H/q+1;/p-1
InChIKeyONTMBYVPBKUMFN-UHFFFAOYSA-M
XLogP-1.66
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
CID 3039941
[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate
CID 3051447
(2-bromo-4-methylphenyl) N,N-dimethylcarbamate
CID 125485280
(2-bromo-5-chlorophenyl) N,N-dimethylcarbamate
CID 62706612
[2-(aminomethyl)-5-fluorophenyl] N,N-dimethylcarbamate;hydrochloride
CID 67439203
1-benzofuran-7-yl N,N-dimethylcarbamate
CID 134111675
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate bromide
CID 71751887
(1-methylpyridin-1-ium-3-yl) N,N-bis(trideuteriomethyl)carbamate
CID 71751888
[2-(diethylcarbamoyl)phenyl] N,N-dimethylcarbamate
CID 122517571
[2-(piperidin-1-ylmethyl)phenyl] N,N-dimethylcarbamate
CID 11043577
[2-(dimethylcarbamoyloxy)-3-propylphenyl] N,N-dimethylcarbamate
CID 24836204
benzoyl 2-(dimethylcarbamoyloxy)benzenecarboperoxoate
CID 53244935

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (CID 3040058) is (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is CN(C)C(=O)Oc1ccc[n+](C)c1Br.[Br-].
What is the InChIKey of (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The InChIKey is ONTMBYVPBKUMFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12BrN2O2.BrH/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10;/h4-6H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide has a molecular weight of 340.02 g/mol, XLogP of -1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 3040058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).