ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate

C13H13FN2O3 — CID 67053982

IUPACethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1c(F)c(C(C)C)cc2c1=NC(=O)N=2
InChIInChI=1S/C13H13FN2O3/c1-4-19-12(17)9-10(14)7(6(2)3)5-8-11(9)16-13(18)15-8/h5-6H,4H2,1-3H3
InChIKeySCDIRYRFUGFGLL-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.50
Rot. Bonds3

About ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate

ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate (PubChem CID 67053982) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate
PubChem CID67053982
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Nameethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1c(F)c(C(C)C)cc2c1=NC(=O)N=2
InChIInChI=1S/C13H13FN2O3/c1-4-19-12(17)9-10(14)7(6(2)3)5-8-11(9)16-13(18)15-8/h5-6H,4H2,1-3H3
InChIKeySCDIRYRFUGFGLL-UHFFFAOYSA-N
XLogP1.50
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate (CID 67053982) is ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate is CCOC(=O)c1c(F)c(C(C)C)cc2c1=NC(=O)N=2.
What is the InChIKey of ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate?
The InChIKey is SCDIRYRFUGFGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-4-19-12(17)9-10(14)7(6(2)3)5-8-11(9)16-13(18)15-8/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate?
ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-oxo-6-propan-2-ylbenzimidazole-4-carboxylate is sourced from PubChem (CID 67053982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).