ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate

C10H8BrFN2O2 — CID 79630918

IUPACethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C10H8BrFN2O2/c1-2-16-10(15)9-13-7-3-5(11)6(12)4-8(7)14-9/h3-4H,2H2,1H3,(H,13,14)
InChIKeyKGEUIRFOQOFHBE-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.64
Rot. Bonds2

About ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate

ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate (PubChem CID 79630918) has the molecular formula C10H8BrFN2O2 and a molecular weight of 287.09 g/mol. Its IUPAC name is ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate
PubChem CID79630918
Molecular FormulaC10H8BrFN2O2
Molecular Weight287.09 g/mol
Exact Mass285.98
IUPAC Nameethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C10H8BrFN2O2/c1-2-16-10(15)9-13-7-3-5(11)6(12)4-8(7)14-9/h3-4H,2H2,1H3,(H,13,14)
InChIKeyKGEUIRFOQOFHBE-UHFFFAOYSA-N
XLogP2.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate (CID 79630918) is ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate is CCOC(=O)c1nc2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate?
The InChIKey is KGEUIRFOQOFHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O2/c1-2-16-10(15)9-13-7-3-5(11)6(12)4-8(7)14-9/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate?
ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate has a molecular weight of 287.09 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-fluoro-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 79630918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).