tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate

C14H11Br3NO2+ — CID 139731194

IUPACtribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
SMILESO=C(OC(Br)(Br)Br)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C14H11Br3NO2/c15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2/q+1
InChIKeyXRQIAYONVXQZJC-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.98
Rot. Bonds3

About tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate

tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate (PubChem CID 139731194) has the molecular formula C14H11Br3NO2+ and a molecular weight of 464.96 g/mol. Its IUPAC name is tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nametribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
PubChem CID139731194
Molecular FormulaC14H11Br3NO2+
Molecular Weight464.96 g/mol
Exact Mass461.83
IUPAC Nametribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
SMILESO=C(OC(Br)(Br)Br)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C14H11Br3NO2/c15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2/q+1
InChIKeyXRQIAYONVXQZJC-UHFFFAOYSA-N
XLogP3.98
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;trifluoromethyl 1-benzylpyridin-1-ium-4-carboxylate
CID 139732267
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732059
(1-benzylpyridin-1-ium-4-yl)methylphosphonic acid
CID 14787580
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide
CID 135882393
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915

Frequently Asked Questions

What is the IUPAC name of tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate?
The IUPAC name of tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate (CID 139731194) is tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate?
The canonical SMILES for tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate is O=C(OC(Br)(Br)Br)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate?
The InChIKey is XRQIAYONVXQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3NO2/c15-14(16,17)20-13(19)12-6-8-18(9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2/q+1.
What are the key properties of tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate?
tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate has a molecular weight of 464.96 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 139731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).