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

C12H11BrN2O3 — CID 106717011

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
SMILESCOc1ccc(Br)c(Cn2cnc(C(=O)O)c2)c1
InChIInChI=1S/C12H11BrN2O3/c1-18-9-2-3-10(13)8(4-9)5-15-6-11(12(16)17)14-7-15/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeySTHMIHXPPXGCQG-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.40
Rot. Bonds4

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

1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid (PubChem CID 106717011) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
PubChem CID106717011
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid
SMILESCOc1ccc(Br)c(Cn2cnc(C(=O)O)c2)c1
InChIInChI=1S/C12H11BrN2O3/c1-18-9-2-3-10(13)8(4-9)5-15-6-11(12(16)17)14-7-15/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeySTHMIHXPPXGCQG-UHFFFAOYSA-N
XLogP2.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-bromo-5-methoxyphenyl)methyl]imidazol-4-yl]ethanamine
CID 79982978
1-[1-[(2-bromo-5-methoxyphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721100
5-[(2-bromo-5-methoxyphenyl)methoxy]pyridine-2-carboxylic acid
CID 79794336
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720495
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
1-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65327077
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid
CID 156826360
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-(2,4-dimethoxyphenyl)imidazole-4-carboxylic acid
CID 82480116
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 66414492

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid (CID 106717011) is 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid is COc1ccc(Br)c(Cn2cnc(C(=O)O)c2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid?
The InChIKey is STHMIHXPPXGCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-18-9-2-3-10(13)8(4-9)5-15-6-11(12(16)17)14-7-15/h2-4,6-7H,5H2,1H3,(H,16,17).
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid?
1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 106717011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).