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

C11H16N2O2 — CID 142345830

IUPACethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)CCCc2[nH]cnc21
InChIInChI=1S/C11H16N2O2/c1-3-15-10(14)11(2)6-4-5-8-9(11)13-7-12-8/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyQFRBPEYAZZPHGP-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.57
Rot. Bonds2

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

ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate (PubChem CID 142345830) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate
PubChem CID142345830
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)CCCc2[nH]cnc21
InChIInChI=1S/C11H16N2O2/c1-3-15-10(14)11(2)6-4-5-8-9(11)13-7-12-8/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyQFRBPEYAZZPHGP-UHFFFAOYSA-N
XLogP1.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The IUPAC name of ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate (CID 142345830) is ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate is CCOC(=O)C1(C)CCCc2[nH]cnc21.
What is the InChIKey of ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
The InChIKey is QFRBPEYAZZPHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-15-10(14)11(2)6-4-5-8-9(11)13-7-12-8/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate?
ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,5,6,7-tetrahydrobenzimidazole-4-carboxylate is sourced from PubChem (CID 142345830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).