ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate

C11H17NO4 — CID 11053370

IUPACethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1C(C)[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-3-16-11(13)10-7-5-4-6-9(10)8(2)12(14)15/h7-9H,3-6H2,1-2H3
InChIKeyAOHHERNQMVGYSY-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.94
Rot. Bonds4

About ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate

ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate (PubChem CID 11053370) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
PubChem CID11053370
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1C(C)[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-3-16-11(13)10-7-5-4-6-9(10)8(2)12(14)15/h7-9H,3-6H2,1-2H3
InChIKeyAOHHERNQMVGYSY-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.94
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

4-O-tert-butyl 1-O-ethyl (3R,4R,5R)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
CID 102260539
4-O-tert-butyl 1-O-ethyl (3R,4R,5S)-5-nitro-3-pentan-3-yloxycyclohexene-1,4-dicarboxylate
CID 102590211
ethyl (3R,4R,5S)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219475
ethyl (3R,4R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219480
ethyl (3R,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219481
ethyl (3S,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219504
(3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 68388015
ethyl (3S,4R,5R)-5-nitro-3-pentan-3-yloxy-4-(4-propyl-1,3-dioxetan-2-yl)cyclohexene-1-carboxylate
CID 68388017
ethyl (3R,4R)-5-nitro-3-pentan-3-yloxy-4-(4-propyl-1,3-dioxetan-2-yl)cyclohexene-1-carboxylate
CID 68388018
(1R,2R)-4-ethoxycarbonyl-6-nitro-2-pentan-3-yloxycyclohex-3-ene-1-carboxylic acid
CID 88963568
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
ethyl (3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324167

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate (CID 11053370) is ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1C(C)[N+](=O)[O-].
What is the InChIKey of ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate?
The InChIKey is AOHHERNQMVGYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-16-11(13)10-7-5-4-6-9(10)8(2)12(14)15/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate?
ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 11053370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).