2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

C13H11N3O7 — CID 10615712

IUPAC2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(CCc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H11N3O7/c17-10(18)7-15-12(20)11(19)14(13(15)21)5-4-8-2-1-3-9(6-8)16(22)23/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyPIHIQTRFQPHVFX-UHFFFAOYSA-N
MW321.25 g/mol
LogP0.01
Rot. Bonds6

About 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid

2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (PubChem CID 10615712) has the molecular formula C13H11N3O7 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
PubChem CID10615712
Molecular FormulaC13H11N3O7
Molecular Weight321.25 g/mol
Exact Mass321.06
IUPAC Name2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(=O)N(CCc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C13H11N3O7/c17-10(18)7-15-12(20)11(19)14(13(15)21)5-4-8-2-1-3-9(6-8)16(22)23/h1-3,6H,4-5,7H2,(H,17,18)
InChIKeyPIHIQTRFQPHVFX-UHFFFAOYSA-N
XLogP0.01
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid (CID 10615712) is 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is O=C(O)CN1C(=O)C(=O)N(CCc2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
The InChIKey is PIHIQTRFQPHVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O7/c17-10(18)7-15-12(20)11(19)14(13(15)21)5-4-8-2-1-3-9(6-8)16(22)23/h1-3,6H,4-5,7H2,(H,17,18).
What are the key properties of 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid?
2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid has a molecular weight of 321.25 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-nitrophenyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 10615712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).