[2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

C17H14N4O5 — CID 4210992

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5/c22-16(19-12-4-3-5-13(8-12)21(24)25)10-26-17(23)9-20-11-18-14-6-1-2-7-15(14)20/h1-8,11H,9-10H2,(H,19,22)
InChIKeyUKBZUMWMAOYDBW-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.13
Rot. Bonds6

About [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 4210992) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID4210992
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESO=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O5/c22-16(19-12-4-3-5-13(8-12)21(24)25)10-26-17(23)9-20-11-18-14-6-1-2-7-15(14)20/h1-8,11H,9-10H2,(H,19,22)
InChIKeyUKBZUMWMAOYDBW-UHFFFAOYSA-N
XLogP2.13
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.13
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 [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 4210992) is [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is UKBZUMWMAOYDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c22-16(19-12-4-3-5-13(8-12)21(24)25)10-26-17(23)9-20-11-18-14-6-1-2-7-15(14)20/h1-8,11H,9-10H2,(H,19,22).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 354.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 4210992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).