methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide

C9H16BrNO2 — CID 15311393

IUPACmethyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide
SMILESCOC(=O)C[N+]1(C)CC=CCC1.[Br-]
InChIInChI=1S/C9H16NO2.BrH/c1-10(8-9(11)12-2)6-4-3-5-7-10;/h3-4H,5-8H2,1-2H3;1H/q+1;/p-1
InChIKeyGRLLCFBRPBOYHF-UHFFFAOYSA-M
MW250.14 g/mol
LogP-2.43
Rot. Bonds2

About methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide

methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide (PubChem CID 15311393) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide
PubChem CID15311393
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Namemethyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide
SMILESCOC(=O)C[N+]1(C)CC=CCC1.[Br-]
InChIInChI=1S/C9H16NO2.BrH/c1-10(8-9(11)12-2)6-4-3-5-7-10;/h3-4H,5-8H2,1-2H3;1H/q+1;/p-1
InChIKeyGRLLCFBRPBOYHF-UHFFFAOYSA-M
XLogP-2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide?
The IUPAC name of methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide (CID 15311393) is methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide?
The canonical SMILES for methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide is COC(=O)C[N+]1(C)CC=CCC1.[Br-].
What is the InChIKey of methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide?
The InChIKey is GRLLCFBRPBOYHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16NO2.BrH/c1-10(8-9(11)12-2)6-4-3-5-7-10;/h3-4H,5-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide?
methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide has a molecular weight of 250.14 g/mol, XLogP of -2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 15311393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).