1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide

C14H11BrN2O5 — CID 11122133

IUPAC1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide
SMILESO=C(O)c1ccc[n+](CC(=O)c2ccccc2[N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C14H10N2O5.BrH/c17-13(11-5-1-2-6-12(11)16(20)21)9-15-7-3-4-10(8-15)14(18)19;/h1-8H,9H2;1H
InChIKeyLSSADJJRDPWEIY-UHFFFAOYSA-N
MW367.16 g/mol
LogP-1.53
Rot. Bonds5

About 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide

1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide (PubChem CID 11122133) has the molecular formula C14H11BrN2O5 and a molecular weight of 367.16 g/mol. Its IUPAC name is 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide.

Molecular Properties

Compound Name1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide
PubChem CID11122133
Molecular FormulaC14H11BrN2O5
Molecular Weight367.16 g/mol
Exact Mass365.99
IUPAC Name1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide
SMILESO=C(O)c1ccc[n+](CC(=O)c2ccccc2[N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C14H10N2O5.BrH/c17-13(11-5-1-2-6-12(11)16(20)21)9-15-7-3-4-10(8-15)14(18)19;/h1-8H,9H2;1H
InChIKeyLSSADJJRDPWEIY-UHFFFAOYSA-N
XLogP-1.53
TPSA101.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

benzene;2-nitrobenzoic acid
CID 19891435
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
sodium;hydride;2-nitrobenzoic acid
CID 173210089
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-(4-naphthalen-2-ylpyrimidin-1-ium-1-yl)-1-(2-nitrophenyl)ethanone bromide
CID 44722003
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4031039

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide?
The IUPAC name of 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide (CID 11122133) is 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide.
What is the SMILES notation for 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide?
The canonical SMILES for 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide is O=C(O)c1ccc[n+](CC(=O)c2ccccc2[N+](=O)[O-])c1.[Br-].
What is the InChIKey of 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide?
The InChIKey is LSSADJJRDPWEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5.BrH/c17-13(11-5-1-2-6-12(11)16(20)21)9-15-7-3-4-10(8-15)14(18)19;/h1-8H,9H2;1H.
What are the key properties of 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide?
1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide has a molecular weight of 367.16 g/mol, XLogP of -1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylic acid bromide is sourced from PubChem (CID 11122133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).