ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate

C13H14N4O4 — CID 70196275

IUPACethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
SMILESCCOC(=O)CNc1cc(-n2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-2-21-13(18)8-15-11-7-10(16-6-5-14-9-16)3-4-12(11)17(19)20/h3-7,9,15H,2,8H2,1H3
InChIKeyDDLQZTCQPVOLHW-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate

ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate (PubChem CID 70196275) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
PubChem CID70196275
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Nameethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
SMILESCCOC(=O)CNc1cc(-n2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-2-21-13(18)8-15-11-7-10(16-6-5-14-9-16)3-4-12(11)17(19)20/h3-7,9,15H,2,8H2,1H3
InChIKeyDDLQZTCQPVOLHW-UHFFFAOYSA-N
XLogP1.76
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.76
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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Related Compounds

tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-5-imidazol-1-yl-2-nitroanilino]acetate
CID 18695442
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
CID 18695422
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
CID 145137231
1-(3-but-1-ynyl-4-nitrophenyl)imidazole
CID 145051066
1-(3-iodo-4-nitrophenyl)imidazole
CID 47278183
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
ethyl 3-imidazol-1-yl-5-nitrobenzoate
CID 139817791
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
1-(4-fluoro-3-nitrophenyl)imidazole
CID 139799498
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate (CID 70196275) is ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate is CCOC(=O)CNc1cc(-n2ccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate?
The InChIKey is DDLQZTCQPVOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-21-13(18)8-15-11-7-10(16-6-5-14-9-16)3-4-12(11)17(19)20/h3-7,9,15H,2,8H2,1H3.
What are the key properties of ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate?
ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate has a molecular weight of 290.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate is sourced from PubChem (CID 70196275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).