benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide

C14H13Br2NO2 — CID 45145160

IUPACbenzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide
SMILESO=C(C[n+]1ccccc1Br)OCc1ccccc1.[Br-]
InChIInChI=1S/C14H13BrNO2.BrH/c15-13-8-4-5-9-16(13)10-14(17)18-11-12-6-2-1-3-7-12;/h1-9H,10-11H2;1H/q+1;/p-1
InChIKeyGXWKRPKJSLSEML-UHFFFAOYSA-M
MW387.07 g/mol
LogP-0.52
Rot. Bonds4

About benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide

benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide (PubChem CID 45145160) has the molecular formula C14H13Br2NO2 and a molecular weight of 387.07 g/mol. Its IUPAC name is benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Namebenzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide
PubChem CID45145160
Molecular FormulaC14H13Br2NO2
Molecular Weight387.07 g/mol
Exact Mass384.93
IUPAC Namebenzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide
SMILESO=C(C[n+]1ccccc1Br)OCc1ccccc1.[Br-]
InChIInChI=1S/C14H13BrNO2.BrH/c15-13-8-4-5-9-16(13)10-14(17)18-11-12-6-2-1-3-7-12;/h1-9H,10-11H2;1H/q+1;/p-1
InChIKeyGXWKRPKJSLSEML-UHFFFAOYSA-M
XLogP-0.52
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.07
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

DAPK inhibitor 13
CID 56694877
2-phenyl-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 1551558
2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 5796642
(4-Bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
2-(3-bromophenyl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 5953789
1-(2-Butoxy-2-phenylethyl)pyridin-1-ium bromide
CID 205300
Pyridinium, 1-(beta-sec-butoxyphenethyl)-, bromide
CID 205302
(4Z)-2-phenyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 1917916
2-(3-Bromophenyl)-4-(4-pyridylmethylene)-1,3-oxazolin-5-one
CID 6138056
benzyl (4S)-2-(5-bromo-3-pyridyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201249
benzyl (4S)-2-(6-bromo-3-pyridyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201250
benzyl (4S)-2-(4-pyridyl)-4,5-dihydrooxazole-4-carboxylate
CID 46201288

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide?
The IUPAC name of benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide (CID 45145160) is benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide?
The canonical SMILES for benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide is O=C(C[n+]1ccccc1Br)OCc1ccccc1.[Br-].
What is the InChIKey of benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide?
The InChIKey is GXWKRPKJSLSEML-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13BrNO2.BrH/c15-13-8-4-5-9-16(13)10-14(17)18-11-12-6-2-1-3-7-12;/h1-9H,10-11H2;1H/q+1;/p-1.
What are the key properties of benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide?
benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide has a molecular weight of 387.07 g/mol, XLogP of -0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-bromopyridin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 45145160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).