4-pyridin-1-ium-1-ylbenzoic acid bromide

C12H10BrNO2 — CID 174822860

IUPAC4-pyridin-1-ium-1-ylbenzoic acid bromide
SMILESO=C(O)c1ccc(-[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C12H9NO2.BrH/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13;/h1-9H;1H
InChIKeyFRLJQYWQILCZRK-UHFFFAOYSA-N
MW280.12 g/mol
LogP-1.33
Rot. Bonds2

About 4-pyridin-1-ium-1-ylbenzoic acid bromide

4-pyridin-1-ium-1-ylbenzoic acid bromide (PubChem CID 174822860) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-ylbenzoic acid bromide.

Molecular Properties

Compound Name4-pyridin-1-ium-1-ylbenzoic acid bromide
PubChem CID174822860
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name4-pyridin-1-ium-1-ylbenzoic acid bromide
SMILESO=C(O)c1ccc(-[n+]2ccccc2)cc1.[Br-]
InChIInChI=1S/C12H9NO2.BrH/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13;/h1-9H;1H
InChIKeyFRLJQYWQILCZRK-UHFFFAOYSA-N
XLogP-1.33
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
CID 175064036
terephthalic acid
CID 160582437
1-phenylpyridin-1-ium acetate
CID 139243497
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
1-phenylpyridin-1-ium hydroxide
CID 67296356
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-1-ium-1-ylbenzoic acid bromide?
The IUPAC name of 4-pyridin-1-ium-1-ylbenzoic acid bromide (CID 174822860) is 4-pyridin-1-ium-1-ylbenzoic acid bromide.
What is the SMILES notation for 4-pyridin-1-ium-1-ylbenzoic acid bromide?
The canonical SMILES for 4-pyridin-1-ium-1-ylbenzoic acid bromide is O=C(O)c1ccc(-[n+]2ccccc2)cc1.[Br-].
What is the InChIKey of 4-pyridin-1-ium-1-ylbenzoic acid bromide?
The InChIKey is FRLJQYWQILCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.BrH/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13;/h1-9H;1H.
What are the key properties of 4-pyridin-1-ium-1-ylbenzoic acid bromide?
4-pyridin-1-ium-1-ylbenzoic acid bromide has a molecular weight of 280.12 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-ylbenzoic acid bromide is sourced from PubChem (CID 174822860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).