ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate

C17H19NO6 — CID 162015063

IUPACethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CC(=O)Oc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C17H19NO6/c1-2-23-17(20)15-6-4-3-5-12(15)11-16(19)24-14-9-7-13(8-10-14)18(21)22/h7-10H,2-6,11H2,1H3
InChIKeyYTZMWKNKNXUAGU-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate

ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate (PubChem CID 162015063) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate
PubChem CID162015063
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Nameethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(CC(=O)Oc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C17H19NO6/c1-2-23-17(20)15-6-4-3-5-12(15)11-16(19)24-14-9-7-13(8-10-14)18(21)22/h7-10H,2-6,11H2,1H3
InChIKeyYTZMWKNKNXUAGU-UHFFFAOYSA-N
XLogP3.32
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
CID 174317395
CID 174317395
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
(4-nitrophenyl) 2-(1,2-thiazol-5-yl)acetate
CID 119087812
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate (CID 162015063) is ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(CC(=O)Oc2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate?
The InChIKey is YTZMWKNKNXUAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-23-17(20)15-6-4-3-5-12(15)11-16(19)24-14-9-7-13(8-10-14)18(21)22/h7-10H,2-6,11H2,1H3.
What are the key properties of ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate?
ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 162015063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).