ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate

C11H16N2O2 — CID 59080733

IUPACethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2c1ncn2C
InChIInChI=1S/C11H16N2O2/c1-3-15-11(14)8-5-4-6-9-10(8)12-7-13(9)2/h7-8H,3-6H2,1-2H3
InChIKeyBVJRESDPCJDJNQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.40
Rot. Bonds2

About ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate

ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate (PubChem CID 59080733) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
PubChem CID59080733
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2c1ncn2C
InChIInChI=1S/C11H16N2O2/c1-3-15-11(14)8-5-4-6-9-10(8)12-7-13(9)2/h7-8H,3-6H2,1-2H3
InChIKeyBVJRESDPCJDJNQ-UHFFFAOYSA-N
XLogP1.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate (CID 59080733) is ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate is CCOC(=O)C1CCCc2c1ncn2C.
What is the InChIKey of ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The InChIKey is BVJRESDPCJDJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-15-11(14)8-5-4-6-9-10(8)12-7-13(9)2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate is sourced from PubChem (CID 59080733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).