ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate

C18H17N3O5 — CID 73333803

IUPACethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2CCO
InChIInChI=1S/C18H17N3O5/c1-2-26-18(23)13-5-8-16-15(11-13)19-17(20(16)9-10-22)12-3-6-14(7-4-12)21(24)25/h3-8,11,22H,2,9-10H2,1H3
InChIKeyJDHHNMIWQLZHOL-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.78
Rot. Bonds6

About ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate

ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate (PubChem CID 73333803) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate
PubChem CID73333803
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Nameethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2CCO
InChIInChI=1S/C18H17N3O5/c1-2-26-18(23)13-5-8-16-15(11-13)19-17(20(16)9-10-22)12-3-6-14(7-4-12)21(24)25/h3-8,11,22H,2,9-10H2,1H3
InChIKeyJDHHNMIWQLZHOL-UHFFFAOYSA-N
XLogP2.78
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate (CID 73333803) is ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2CCO.
What is the InChIKey of ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate?
The InChIKey is JDHHNMIWQLZHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-2-26-18(23)13-5-8-16-15(11-13)19-17(20(16)9-10-22)12-3-6-14(7-4-12)21(24)25/h3-8,11,22H,2,9-10H2,1H3.
What are the key properties of ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate?
ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 73333803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).