[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate

C13H14N4O6 — CID 46619837

IUPAC[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)N1CCNC1=O
InChIInChI=1S/C13H14N4O6/c1-7(11(18)16-5-4-15-13(16)20)23-12(19)8-2-3-9(14)10(6-8)17(21)22/h2-3,6-7H,4-5,14H2,1H3,(H,15,20)
InChIKeyVQYVVXBNZVCMNN-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.27
Rot. Bonds4

About [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate (PubChem CID 46619837) has the molecular formula C13H14N4O6 and a molecular weight of 322.28 g/mol. Its IUPAC name is [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate
PubChem CID46619837
Molecular FormulaC13H14N4O6
Molecular Weight322.28 g/mol
Exact Mass322.09
IUPAC Name[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)N1CCNC1=O
InChIInChI=1S/C13H14N4O6/c1-7(11(18)16-5-4-15-13(16)20)23-12(19)8-2-3-9(14)10(6-8)17(21)22/h2-3,6-7H,4-5,14H2,1H3,(H,15,20)
InChIKeyVQYVVXBNZVCMNN-UHFFFAOYSA-N
XLogP0.27
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 46617596
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-iodobenzoate
CID 18090807
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-iodobenzoate
CID 18090831
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361745
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951879
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 9H-fluorene-3-carboxylate
CID 41410396
4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63602844
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 18091292
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-pyrrol-1-ylbenzoate
CID 18092347
1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one
CID 8941013
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-(trifluoromethylsulfanyl)benzoate
CID 17396800

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate?
The IUPAC name of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate (CID 46619837) is [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate is CC(OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)N1CCNC1=O.
What is the InChIKey of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate?
The InChIKey is VQYVVXBNZVCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6/c1-7(11(18)16-5-4-15-13(16)20)23-12(19)8-2-3-9(14)10(6-8)17(21)22/h2-3,6-7H,4-5,14H2,1H3,(H,15,20).
What are the key properties of [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate?
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate has a molecular weight of 322.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 46619837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).