1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide

C13H11BrN2O4 — CID 23723138

IUPAC1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide
SMILESO=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1.[Br-]
InChIInChI=1S/C13H10N2O4.BrH/c16-13(17)11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(18)19;/h1-7,9H,8H2;1H
InChIKeyMCQYRGFWMXGYJK-UHFFFAOYSA-N
MW339.15 g/mol
LogP-1.37
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide

1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide (PubChem CID 23723138) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide
PubChem CID23723138
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide
SMILESO=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1.[Br-]
InChIInChI=1S/C13H10N2O4.BrH/c16-13(17)11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(18)19;/h1-7,9H,8H2;1H
InChIKeyMCQYRGFWMXGYJK-UHFFFAOYSA-N
XLogP-1.37
TPSA84.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide?
The IUPAC name of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide (CID 23723138) is 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide is O=C(O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1.[Br-].
What is the InChIKey of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide?
The InChIKey is MCQYRGFWMXGYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4.BrH/c16-13(17)11-2-1-7-14(9-11)8-10-3-5-12(6-4-10)15(18)19;/h1-7,9H,8H2;1H.
What are the key properties of 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide?
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide has a molecular weight of 339.15 g/mol, XLogP of -1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid bromide is sourced from PubChem (CID 23723138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).