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

C9H12IN2O2+ — CID 3039941

IUPAC(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1I
InChIInChI=1S/C9H12IN2O2/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10/h4-6H,1-3H3/q+1
InChIKeyVKRVZBZBUOPLBV-UHFFFAOYSA-N
MW307.11 g/mol
LogP1.18
Rot. Bonds1

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

(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate (PubChem CID 3039941) has the molecular formula C9H12IN2O2+ and a molecular weight of 307.11 g/mol. Its IUPAC name is (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
PubChem CID3039941
Molecular FormulaC9H12IN2O2+
Molecular Weight307.11 g/mol
Exact Mass306.99
IUPAC Name(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1I
InChIInChI=1S/C9H12IN2O2/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10/h4-6H,1-3H3/q+1
InChIKeyVKRVZBZBUOPLBV-UHFFFAOYSA-N
XLogP1.18
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
CID 3040058
N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide
CID 21151622
[4-[methyl-(1-methylpyridin-1-ium-2-yl)amino]phenyl] N,N-dimethylcarbamate
CID 3051447
(3-iodoquinolin-5-yl) N,N-dimethylcarbamate
CID 134861107
1-benzofuran-7-yl N,N-dimethylcarbamate
CID 134111675
[2-(diethylcarbamoyl)phenyl] N,N-dimethylcarbamate
CID 122517571
[2-(dimethylcarbamoyloxy)-3-propylphenyl] N,N-dimethylcarbamate
CID 24836204
benzoyl 2-(dimethylcarbamoyloxy)benzenecarboperoxoate
CID 53244935
(2-cyano-5-fluorophenyl) N,N-dimethylcarbamate
CID 58777394
methyl 3-(dimethylcarbamoyloxy)-4-hydroxybenzoate
CID 125474538
[1-(2-hydroxyethyl)pyridin-1-ium-3-yl] N,N-dimethylcarbamate chloride
CID 3052949
[2-(dimethylcarbamoyloxy)-3-prop-2-enylphenyl] N,N-dimethylcarbamate
CID 24836202

Frequently Asked Questions

What is the IUPAC name of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
The IUPAC name of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate (CID 3039941) is (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
The canonical SMILES for (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc[n+](C)c1I.
What is the InChIKey of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
The InChIKey is VKRVZBZBUOPLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN2O2/c1-11(2)9(13)14-7-5-4-6-12(3)8(7)10/h4-6H,1-3H3/q+1.
What are the key properties of (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate?
(2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate has a molecular weight of 307.11 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 3039941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).