methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate

C9H8N2O3 — CID 178185868

IUPACmethyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
SMILESCOC(=O)C1=CC2=NC(=O)NC2C=C1
InChIInChI=1S/C9H8N2O3/c1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6/h2-4,6H,1H3,(H,10,13)
InChIKeyBZNYIRLTWGJHIG-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.19
Rot. Bonds1

About methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate

methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate (PubChem CID 178185868) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
PubChem CID178185868
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Namemethyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
SMILESCOC(=O)C1=CC2=NC(=O)NC2C=C1
InChIInChI=1S/C9H8N2O3/c1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6/h2-4,6H,1H3,(H,10,13)
InChIKeyBZNYIRLTWGJHIG-UHFFFAOYSA-N
XLogP0.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate (CID 178185868) is methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate is COC(=O)C1=CC2=NC(=O)NC2C=C1.
What is the InChIKey of methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate?
The InChIKey is BZNYIRLTWGJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6/h2-4,6H,1H3,(H,10,13).
What are the key properties of methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate?
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate has a molecular weight of 192.17 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 178185868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).