ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate

C11H15NO5 — CID 173278544

IUPACethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate
SMILESCCOC(=O)CCOC1=C([N+](=O)[O-])CCC=C1
InChIInChI=1S/C11H15NO5/c1-2-16-11(13)7-8-17-10-6-4-3-5-9(10)12(14)15/h4,6H,2-3,5,7-8H2,1H3
InChIKeyDKAGMAMPYUNHSJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.79
Rot. Bonds6

About ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate

ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate (PubChem CID 173278544) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate
PubChem CID173278544
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Nameethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate
SMILESCCOC(=O)CCOC1=C([N+](=O)[O-])CCC=C1
InChIInChI=1S/C11H15NO5/c1-2-16-11(13)7-8-17-10-6-4-3-5-9(10)12(14)15/h4,6H,2-3,5,7-8H2,1H3
InChIKeyDKAGMAMPYUNHSJ-UHFFFAOYSA-N
XLogP1.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate?
The IUPAC name of ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate (CID 173278544) is ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate.
What is the SMILES notation for ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate?
The canonical SMILES for ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate is CCOC(=O)CCOC1=C([N+](=O)[O-])CCC=C1.
What is the InChIKey of ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate?
The InChIKey is DKAGMAMPYUNHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-2-16-11(13)7-8-17-10-6-4-3-5-9(10)12(14)15/h4,6H,2-3,5,7-8H2,1H3.
What are the key properties of ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate?
ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate has a molecular weight of 241.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate is sourced from PubChem (CID 173278544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).