ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate

C10H14N2O2 — CID 21222281

IUPACethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-8-9(5-7)12-6-11-8/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyDFGNMGGMGPHJIX-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.08
Rot. Bonds2

About ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate

ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate (PubChem CID 21222281) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
PubChem CID21222281
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nameethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)C1CCc2nc[nH]c2C1
InChIInChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-8-9(5-7)12-6-11-8/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyDFGNMGGMGPHJIX-UHFFFAOYSA-N
XLogP1.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate (CID 21222281) is ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate is CCOC(=O)C1CCc2nc[nH]c2C1.
What is the InChIKey of ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
The InChIKey is DFGNMGGMGPHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-8-9(5-7)12-6-11-8/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate?
ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 21222281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).