methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate

C16H13N3O3 — CID 708446

IUPACmethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccccc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H13N3O3/c1-22-15(20)12-5-3-2-4-10(12)9-17-11-6-7-13-14(8-11)19-16(21)18-13/h2-9H,1H3,(H2,18,19,21)/b17-9+
InChIKeyRZQKVZVUROQFHL-RQZCQDPDSA-N
MW295.30 g/mol
LogP2.39
Rot. Bonds3

About methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate

methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate (PubChem CID 708446) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate
PubChem CID708446
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Namemethyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccccc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H13N3O3/c1-22-15(20)12-5-3-2-4-10(12)9-17-11-6-7-13-14(8-11)19-16(21)18-13/h2-9H,1H3,(H2,18,19,21)/b17-9+
InChIKeyRZQKVZVUROQFHL-RQZCQDPDSA-N
XLogP2.39
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate?
The IUPAC name of methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate (CID 708446) is methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate is COC(=O)c1ccccc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate?
The InChIKey is RZQKVZVUROQFHL-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-15(20)12-5-3-2-4-10(12)9-17-11-6-7-13-14(8-11)19-16(21)18-13/h2-9H,1H3,(H2,18,19,21)/b17-9+.
What are the key properties of methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate?
methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate has a molecular weight of 295.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate is sourced from PubChem (CID 708446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).