ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate

C12H18N2O5 — CID 23377742

IUPACethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC/C=N/[N+](=O)[O-])CCCCC1=O
InChIInChI=1S/C12H18N2O5/c1-2-19-11(16)12(7-4-3-6-10(12)15)8-5-9-13-14(17)18/h9H,2-8H2,1H3/b13-9+
InChIKeyUCAYOGWBNYFKQO-UKTHLTGXSA-N
MW270.28 g/mol
LogP1.72
Rot. Bonds6

About ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate

ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 23377742) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
PubChem CID23377742
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nameethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC/C=N/[N+](=O)[O-])CCCCC1=O
InChIInChI=1S/C12H18N2O5/c1-2-19-11(16)12(7-4-3-6-10(12)15)8-5-9-13-14(17)18/h9H,2-8H2,1H3/b13-9+
InChIKeyUCAYOGWBNYFKQO-UKTHLTGXSA-N
XLogP1.72
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate (CID 23377742) is ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CC/C=N/[N+](=O)[O-])CCCCC1=O.
What is the InChIKey of ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is UCAYOGWBNYFKQO-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-2-19-11(16)12(7-4-3-6-10(12)15)8-5-9-13-14(17)18/h9H,2-8H2,1H3/b13-9+.
What are the key properties of ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate?
ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 23377742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).