6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid

C12H13BrN2O4 — CID 114263400

IUPAC6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid
SMILESCOCCOCc1nc2c(C(=O)O)cc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN2O4/c1-18-2-3-19-6-10-14-9-5-7(13)4-8(12(16)17)11(9)15-10/h4-5H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyYUQSUSLWYQEGDR-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.19
Rot. Bonds6

About 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid

6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid (PubChem CID 114263400) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid
PubChem CID114263400
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid
SMILESCOCCOCc1nc2c(C(=O)O)cc(Br)cc2[nH]1
InChIInChI=1S/C12H13BrN2O4/c1-18-2-3-19-6-10-14-9-5-7(13)4-8(12(16)17)11(9)15-10/h4-5H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyYUQSUSLWYQEGDR-UHFFFAOYSA-N
XLogP2.19
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(cyclobutylmethyl)-1H-benzimidazole-4-carboxylic acid
CID 114263397
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carboxylic acid
CID 104560416
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromo-1H-benzimidazole-4-carboxylic acid
CID 175373879
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911
methyl 2-(methoxymethyl)-6-nitro-1H-benzimidazole-4-carboxylate
CID 90229404
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
4-(6-bromo-4-methyl-1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 104574011
6-fluoro-2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 103435877
6-bromo-4-methyl-2-(2-propoxyethyl)-1H-benzimidazole
CID 104574604
2-(hydroxymethyl)-4-(2-methoxyethoxymethyl)-1H-pyrimidin-6-one
CID 136842569
2-[(3-ethoxycyclobutyl)methyl]-6-fluoro-1H-benzimidazole-4-carboxylic acid
CID 103436069

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid (CID 114263400) is 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid is COCCOCc1nc2c(C(=O)O)cc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is YUQSUSLWYQEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c1-18-2-3-19-6-10-14-9-5-7(13)4-8(12(16)17)11(9)15-10/h4-5H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid?
6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-methoxyethoxymethyl)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 114263400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).