methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate

C9H6BrFN2O2 — CID 131389404

IUPACmethyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(F)nc2c1Br
InChIInChI=1S/C9H6BrFN2O2/c1-15-8(14)4-2-3-5-7(6(4)10)13-9(11)12-5/h2-3H,1H3,(H,12,13)
InChIKeyDXGCVMJYLOYDOM-UHFFFAOYSA-N
MW273.06 g/mol
LogP2.25
Rot. Bonds1

About methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate

methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate (PubChem CID 131389404) has the molecular formula C9H6BrFN2O2 and a molecular weight of 273.06 g/mol. Its IUPAC name is methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate
PubChem CID131389404
Molecular FormulaC9H6BrFN2O2
Molecular Weight273.06 g/mol
Exact Mass271.96
IUPAC Namemethyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(F)nc2c1Br
InChIInChI=1S/C9H6BrFN2O2/c1-15-8(14)4-2-3-5-7(6(4)10)13-9(11)12-5/h2-3H,1H3,(H,12,13)
InChIKeyDXGCVMJYLOYDOM-UHFFFAOYSA-N
XLogP2.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.06
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-fluoro-1H-benzimidazol-5-yl)acetic acid
CID 131285842
2,4-dibromo-1H-benzimidazole-5-carboxylic acid
CID 131190484
methyl 2-bromo-3-chloro-4-fluorobenzoate
CID 131090831
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-(2-bromo-6-fluorophenyl)-1H-benzimidazole-4-carboxylate
CID 114560144
methyl 2-(4-bromo-2-chloro-1H-benzimidazol-5-yl)acetate
CID 131400389
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
2-amino-4-bromo-1H-benzimidazole-5-carbonyl chloride
CID 131092660
methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
CID 164524306
methyl 8-fluoroquinoline-7-carboxylate
CID 169130767
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
methyl 2-bromo-4-methyl-3-methylsulfanylbenzoate
CID 130139687

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate (CID 131389404) is methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]c(F)nc2c1Br.
What is the InChIKey of methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate?
The InChIKey is DXGCVMJYLOYDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2O2/c1-15-8(14)4-2-3-5-7(6(4)10)13-9(11)12-5/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate?
methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate has a molecular weight of 273.06 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-fluoro-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 131389404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).