methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride

C15H13BrClNO3 — CID 15945222

IUPACmethyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride
SMILESCOC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1.[Cl-]
InChIInChI=1S/C15H13BrNO3.ClH/c1-20-15(19)12-3-2-8-17(9-12)10-14(18)11-4-6-13(16)7-5-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyXMCHHEYNMPSVPR-UHFFFAOYSA-M
MW370.63 g/mol
LogP-0.59
Rot. Bonds4

About methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride

methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride (PubChem CID 15945222) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride
PubChem CID15945222
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Namemethyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride
SMILESCOC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1.[Cl-]
InChIInChI=1S/C15H13BrNO3.ClH/c1-20-15(19)12-3-2-8-17(9-12)10-14(18)11-4-6-13(16)7-5-11;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyXMCHHEYNMPSVPR-UHFFFAOYSA-M
XLogP-0.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride?
The IUPAC name of methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride (CID 15945222) is methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride.
What is the SMILES notation for methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride?
The canonical SMILES for methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride is COC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1.[Cl-].
What is the InChIKey of methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride?
The InChIKey is XMCHHEYNMPSVPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13BrNO3.ClH/c1-20-15(19)12-3-2-8-17(9-12)10-14(18)11-4-6-13(16)7-5-11;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride?
methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride has a molecular weight of 370.63 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 15945222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).