ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate

C14H13N3O7 — CID 10568788

IUPACethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H13N3O7/c1-2-24-11(18)8-16-13(20)12(19)15(14(16)21)7-9-4-3-5-10(6-9)17(22)23/h3-6H,2,7-8H2,1H3
InChIKeyOHHUJRWGANFPIH-UHFFFAOYSA-N
MW335.27 g/mol
LogP0.45
Rot. Bonds6

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

ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (PubChem CID 10568788) has the molecular formula C14H13N3O7 and a molecular weight of 335.27 g/mol. Its IUPAC name is ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
PubChem CID10568788
Molecular FormulaC14H13N3O7
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Nameethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H13N3O7/c1-2-24-11(18)8-16-13(20)12(19)15(14(16)21)7-9-4-3-5-10(6-9)17(22)23/h3-6H,2,7-8H2,1H3
InChIKeyOHHUJRWGANFPIH-UHFFFAOYSA-N
XLogP0.45
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[3-[(3,5-dinitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10689308
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
ethyl 2-[(5E)-5-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050877
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
ethyl 2-[(5E)-5-[[3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642136
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
CID 70101184
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
(3-nitrophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate (CID 10568788) is ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
The InChIKey is OHHUJRWGANFPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7/c1-2-24-11(18)8-16-13(20)12(19)15(14(16)21)7-9-4-3-5-10(6-9)17(22)23/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate has a molecular weight of 335.27 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 10568788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).