ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate

C11H14N2O3 — CID 142345811

IUPACethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)c2nc[nH]c21
InChIInChI=1S/C11H14N2O3/c1-3-16-10(15)11(2)5-4-7(14)8-9(11)13-6-12-8/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyYTOMRFQWJSGJNO-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.21
Rot. Bonds2

About ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate

ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate (PubChem CID 142345811) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate
PubChem CID142345811
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Nameethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)CCC(=O)c2nc[nH]c21
InChIInChI=1S/C11H14N2O3/c1-3-16-10(15)11(2)5-4-7(14)8-9(11)13-6-12-8/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyYTOMRFQWJSGJNO-UHFFFAOYSA-N
XLogP1.21
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate (CID 142345811) is ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate is CCOC(=O)C1(C)CCC(=O)c2nc[nH]c21.
What is the InChIKey of ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate?
The InChIKey is YTOMRFQWJSGJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-16-10(15)11(2)5-4-7(14)8-9(11)13-6-12-8/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate?
ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-7-oxo-5,6-dihydro-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 142345811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).