methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate

C18H16N4O6 — CID 58735428

IUPACmethyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCO
InChIInChI=1S/C18H16N4O6/c1-28-17(25)12-5-6-15-14(10-12)19-18(21(15)7-8-23)20-16(24)11-3-2-4-13(9-11)22(26)27/h2-6,9-10,23H,7-8H2,1H3,(H,19,20,24)
InChIKeyBLYVFBUQGOZPLX-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.98
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate

methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate (PubChem CID 58735428) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate
PubChem CID58735428
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Namemethyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCO
InChIInChI=1S/C18H16N4O6/c1-28-17(25)12-5-6-15-14(10-12)19-18(21(15)7-8-23)20-16(24)11-3-2-4-13(9-11)22(26)27/h2-6,9-10,23H,7-8H2,1H3,(H,19,20,24)
InChIKeyBLYVFBUQGOZPLX-UHFFFAOYSA-N
XLogP1.98
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate (CID 58735428) is methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCO.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate?
The InChIKey is BLYVFBUQGOZPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-28-17(25)12-5-6-15-14(10-12)19-18(21(15)7-8-23)20-16(24)11-3-2-4-13(9-11)22(26)27/h2-6,9-10,23H,7-8H2,1H3,(H,19,20,24).
What are the key properties of methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate?
methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-2-[(3-nitrobenzoyl)amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 58735428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).