methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate

C12H14N2O3 — CID 66649571

IUPACmethyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate
SMILESCCn1cnc2c(OC)cc(C(=O)OC)cc21
InChIInChI=1S/C12H14N2O3/c1-4-14-7-13-11-9(14)5-8(12(15)17-3)6-10(11)16-2/h5-7H,4H2,1-3H3
InChIKeyVVUMHWYBECTPNL-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate

methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate (PubChem CID 66649571) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate
PubChem CID66649571
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate
SMILESCCn1cnc2c(OC)cc(C(=O)OC)cc21
InChIInChI=1S/C12H14N2O3/c1-4-14-7-13-11-9(14)5-8(12(15)17-3)6-10(11)16-2/h5-7H,4H2,1-3H3
InChIKeyVVUMHWYBECTPNL-UHFFFAOYSA-N
XLogP1.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate (CID 66649571) is methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate is CCn1cnc2c(OC)cc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate?
The InChIKey is VVUMHWYBECTPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-4-14-7-13-11-9(14)5-8(12(15)17-3)6-10(11)16-2/h5-7H,4H2,1-3H3.
What are the key properties of methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate?
methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 66649571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).