methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide

C14H14BrNO2 — CID 23724200

IUPACmethyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide
SMILESCOC(=O)c1ccc(C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H14NO2.BrH/c1-17-14(16)13-7-5-12(6-8-13)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyZEJARVSROPPVMF-UHFFFAOYSA-M
MW308.18 g/mol
LogP-1.19
Rot. Bonds3

About methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide

methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide (PubChem CID 23724200) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide.

Molecular Properties

Compound Namemethyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide
PubChem CID23724200
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Namemethyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide
SMILESCOC(=O)c1ccc(C[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H14NO2.BrH/c1-17-14(16)13-7-5-12(6-8-13)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyZEJARVSROPPVMF-UHFFFAOYSA-M
XLogP-1.19
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 5-1.19
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide?
The IUPAC name of methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide (CID 23724200) is methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide.
What is the SMILES notation for methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide?
The canonical SMILES for methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide is COC(=O)c1ccc(C[n+]2ccccc2)cc1.[Br-].
What is the InChIKey of methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide?
The InChIKey is ZEJARVSROPPVMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO2.BrH/c1-17-14(16)13-7-5-12(6-8-13)11-15-9-3-2-4-10-15;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide?
methyl 4-(pyridin-1-ium-1-ylmethyl)benzoate bromide has a molecular weight of 308.18 g/mol, XLogP of -1.19, 3 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-ylmethyl)benzoate bromide is sourced from PubChem (CID 23724200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).