ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate

C16H19N3O3 — CID 23593820

IUPACethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate
SMILESCCOC(=O)C(CCCc1ccccc1)n1cnc(N=O)c1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(20)14(19-11-15(18-21)17-12-19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10H2,1H3
InChIKeyGFDFCFBERQMYDP-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.41
Rot. Bonds8

About ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate

ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate (PubChem CID 23593820) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate
PubChem CID23593820
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate
SMILESCCOC(=O)C(CCCc1ccccc1)n1cnc(N=O)c1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(20)14(19-11-15(18-21)17-12-19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10H2,1H3
InChIKeyGFDFCFBERQMYDP-UHFFFAOYSA-N
XLogP3.41
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
benzyl 2-imidazol-1-ylhexanoate
CID 86740497
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
butylbenzene;ethyl carbamate
CID 175305774
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
N-(diaminomethylidene)-1-(1-hydroxy-4-phenylbutyl)imidazole-4-carboxamide
CID 22628535
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate?
The IUPAC name of ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate (CID 23593820) is ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate.
What is the SMILES notation for ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate?
The canonical SMILES for ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate is CCOC(=O)C(CCCc1ccccc1)n1cnc(N=O)c1.
What is the InChIKey of ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate?
The InChIKey is GFDFCFBERQMYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-22-16(20)14(19-11-15(18-21)17-12-19)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate?
ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate has a molecular weight of 301.35 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrosoimidazol-1-yl)-5-phenylpentanoate is sourced from PubChem (CID 23593820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).