5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

C12H11BrN2O4 — CID 116520303

IUPAC5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(C(O)c2[nH]cnc2C(=O)O)c(Br)c1
InChIInChI=1S/C12H11BrN2O4/c1-19-6-2-3-7(8(13)4-6)11(16)9-10(12(17)18)15-5-14-9/h2-5,11,16H,1H3,(H,14,15)(H,17,18)
InChIKeyLEFPDEAGOKIPIB-UHFFFAOYSA-N
MW327.13 g/mol
LogP1.96
Rot. Bonds4

About 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 116520303) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
PubChem CID116520303
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(C(O)c2[nH]cnc2C(=O)O)c(Br)c1
InChIInChI=1S/C12H11BrN2O4/c1-19-6-2-3-7(8(13)4-6)11(16)9-10(12(17)18)15-5-14-9/h2-5,11,16H,1H3,(H,14,15)(H,17,18)
InChIKeyLEFPDEAGOKIPIB-UHFFFAOYSA-N
XLogP1.96
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520355
5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520275
5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520354
2-amino-2-(2-bromo-4-methoxyphenyl)acetic acid
CID 82623810
5-[(4-methoxyphenoxy)methyl]-1H-imidazole-4-carboxylic acid
CID 115005649
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
(2-bromo-4-methoxyphenyl)-(4-methylthiophen-3-yl)methanol
CID 79808837
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
CID 122035910
2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
CID 122035412
(2-bromo-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methanol
CID 112749020
(5-bromo-2-chlorophenyl)-(2-bromo-4-methoxyphenyl)methanol
CID 61081523

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (CID 116520303) is 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is COc1ccc(C(O)c2[nH]cnc2C(=O)O)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is LEFPDEAGOKIPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-19-6-2-3-7(8(13)4-6)11(16)9-10(12(17)18)15-5-14-9/h2-5,11,16H,1H3,(H,14,15)(H,17,18).
What are the key properties of 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 327.13 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-methoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116520303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).