methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide

C13H16BrNO2 — CID 10108684

IUPACmethyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
SMILESCOC(=O)C1CC=C([n+]2ccccc2)CC1.[Br-]
InChIInChI=1S/C13H16NO2.BrH/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14;/h2-4,7,9-11H,5-6,8H2,1H3;1H/q+1;/p-1
InChIKeyGOJRVPRKQGPCFN-UHFFFAOYSA-M
MW298.18 g/mol
LogP-1.21
Rot. Bonds2

About methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide

methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide (PubChem CID 10108684) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide.

Molecular Properties

Compound Namemethyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
PubChem CID10108684
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
SMILESCOC(=O)C1CC=C([n+]2ccccc2)CC1.[Br-]
InChIInChI=1S/C13H16NO2.BrH/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14;/h2-4,7,9-11H,5-6,8H2,1H3;1H/q+1;/p-1
InChIKeyGOJRVPRKQGPCFN-UHFFFAOYSA-M
XLogP-1.21
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate
CID 10428772
dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
CID 10473429
dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 14979769
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
lithium;methane;4-methylcyclohex-3-ene-1-carboxylic acid;methyl 4-methylcyclohex-3-ene-1-carboxylate;hydroxide
CID 167654030
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
methyl (1R)-4-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
CID 102330651
methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 142612409
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986864

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide?
The IUPAC name of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide (CID 10108684) is methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide.
What is the SMILES notation for methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide?
The canonical SMILES for methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide is COC(=O)C1CC=C([n+]2ccccc2)CC1.[Br-].
What is the InChIKey of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide?
The InChIKey is GOJRVPRKQGPCFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO2.BrH/c1-16-13(15)11-5-7-12(8-6-11)14-9-3-2-4-10-14;/h2-4,7,9-11H,5-6,8H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide?
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide has a molecular weight of 298.18 g/mol, XLogP of -1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide is sourced from PubChem (CID 10108684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).