ethyl 5-naphthalen-1-yl-4-nitropentanoate

C17H19NO4 — CID 597474

IUPACethyl 5-naphthalen-1-yl-4-nitropentanoate
SMILESCCOC(=O)CCC(Cc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C17H19NO4/c1-2-22-17(19)11-10-15(18(20)21)12-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,2,10-12H2,1H3
InChIKeyOXMGPTQIFUUONR-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.37
Rot. Bonds7

About ethyl 5-naphthalen-1-yl-4-nitropentanoate

ethyl 5-naphthalen-1-yl-4-nitropentanoate (PubChem CID 597474) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 5-naphthalen-1-yl-4-nitropentanoate.

Molecular Properties

Compound Nameethyl 5-naphthalen-1-yl-4-nitropentanoate
PubChem CID597474
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 5-naphthalen-1-yl-4-nitropentanoate
SMILESCCOC(=O)CCC(Cc1cccc2ccccc12)[N+](=O)[O-]
InChIInChI=1S/C17H19NO4/c1-2-22-17(19)11-10-15(18(20)21)12-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,2,10-12H2,1H3
InChIKeyOXMGPTQIFUUONR-UHFFFAOYSA-N
XLogP3.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
1,1-diethoxy-4-naphthalen-1-yl-3-nitrobutan-2-ol
CID 19995521
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298
ethyl 3-(3-chloronaphthalen-1-yl)propanoate
CID 175159774
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
naphthalen-1-ylmethyl propanoate
CID 13262702
N-(3-ethoxy-3-oxopropyl)-1-phenylmethanimine oxide
CID 98535720

Frequently Asked Questions

What is the IUPAC name of ethyl 5-naphthalen-1-yl-4-nitropentanoate?
The IUPAC name of ethyl 5-naphthalen-1-yl-4-nitropentanoate (CID 597474) is ethyl 5-naphthalen-1-yl-4-nitropentanoate.
What is the SMILES notation for ethyl 5-naphthalen-1-yl-4-nitropentanoate?
The canonical SMILES for ethyl 5-naphthalen-1-yl-4-nitropentanoate is CCOC(=O)CCC(Cc1cccc2ccccc12)[N+](=O)[O-].
What is the InChIKey of ethyl 5-naphthalen-1-yl-4-nitropentanoate?
The InChIKey is OXMGPTQIFUUONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-22-17(19)11-10-15(18(20)21)12-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15H,2,10-12H2,1H3.
What are the key properties of ethyl 5-naphthalen-1-yl-4-nitropentanoate?
ethyl 5-naphthalen-1-yl-4-nitropentanoate has a molecular weight of 301.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-naphthalen-1-yl-4-nitropentanoate is sourced from PubChem (CID 597474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).