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

C9H12BrClN2O2 — CID 3051422

IUPAC(2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1Cl.[Br-]
InChIInChI=1S/C9H12ClN2O2.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
InChIKeyDLTNACFGSFSGMN-UHFFFAOYSA-M
MW295.56 g/mol
LogP-1.77
Rot. Bonds1

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

(2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (PubChem CID 3051422) has the molecular formula C9H12BrClN2O2 and a molecular weight of 295.56 g/mol. Its IUPAC name is (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
PubChem CID3051422
Molecular FormulaC9H12BrClN2O2
Molecular Weight295.56 g/mol
Exact Mass293.98
IUPAC Name(2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCN(C)C(=O)Oc1ccc[n+](C)c1Cl.[Br-]
InChIInChI=1S/C9H12ClN2O2.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
InChIKeyDLTNACFGSFSGMN-UHFFFAOYSA-M
XLogP-1.77
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.56
LogP ≤ 5-1.77
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (CID 3051422) is (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is CN(C)C(=O)Oc1ccc[n+](C)c1Cl.[Br-].
What is the InChIKey of (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The InChIKey is DLTNACFGSFSGMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12ClN2O2.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-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
(2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide has a molecular weight of 295.56 g/mol, XLogP of -1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-methylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 3051422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).