3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid

C16H16BrNO5 — CID 141351917

IUPAC3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESCOc1ccc(Cn2ccc(C(=O)O)c(CBr)c2=O)c(OC)c1
InChIInChI=1S/C16H16BrNO5/c1-22-11-4-3-10(14(7-11)23-2)9-18-6-5-12(16(20)21)13(8-17)15(18)19/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyPCRZJCBINFVZFD-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.51
Rot. Bonds6

About 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid

3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid (PubChem CID 141351917) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
PubChem CID141351917
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
SMILESCOc1ccc(Cn2ccc(C(=O)O)c(CBr)c2=O)c(OC)c1
InChIInChI=1S/C16H16BrNO5/c1-22-11-4-3-10(14(7-11)23-2)9-18-6-5-12(16(20)21)13(8-17)15(18)19/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyPCRZJCBINFVZFD-UHFFFAOYSA-N
XLogP2.51
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-3,4-dicarboxylic acid
CID 123329362
ethyl 3-(bromomethyl)-1-[2-(2,4-dimethoxyphenyl)ethyl]-2-oxopyridine-4-carboxylate
CID 174713299
1-[(2-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 22309095
7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-1,8-naphthyridin-4-one
CID 171795802
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
3-[1-[(2,4-dimethoxyphenyl)methyl]-2-hydroxypyrrol-3-yl]-N-hydroxypropanamide
CID 91005120
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367259
[7-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-8-oxo-2,7-naphthyridin-3-yl] N-methylcarbamate
CID 122512388
5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid (CID 141351917) is 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid is COc1ccc(Cn2ccc(C(=O)O)c(CBr)c2=O)c(OC)c1.
What is the InChIKey of 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid?
The InChIKey is PCRZJCBINFVZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-22-11-4-3-10(14(7-11)23-2)9-18-6-5-12(16(20)21)13(8-17)15(18)19/h3-7H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid?
3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 141351917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).