ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate

C11H17NO5 — CID 11806838

IUPACethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
SMILESCCOC(=O)CCC1([N+](=O)[O-])CCCCC1=O
InChIInChI=1S/C11H17NO5/c1-2-17-10(14)6-8-11(12(15)16)7-4-3-5-9(11)13/h2-8H2,1H3
InChIKeyBEIBYJYKPUYRSU-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.49
Rot. Bonds5

About ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate

ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate (PubChem CID 11806838) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
PubChem CID11806838
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
SMILESCCOC(=O)CCC1([N+](=O)[O-])CCCCC1=O
InChIInChI=1S/C11H17NO5/c1-2-17-10(14)6-8-11(12(15)16)7-4-3-5-9(11)13/h2-8H2,1H3
InChIKeyBEIBYJYKPUYRSU-UHFFFAOYSA-N
XLogP1.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.49
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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Related Compounds

2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
CID 14949769
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
CID 12857443
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
CID 138975493
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
CID 23377742
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
methyl 3-(2-oxo-1-propylcyclohexyl)propanoate
CID 22757286
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate?
The IUPAC name of ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate (CID 11806838) is ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate is CCOC(=O)CCC1([N+](=O)[O-])CCCCC1=O.
What is the InChIKey of ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate?
The InChIKey is BEIBYJYKPUYRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-17-10(14)6-8-11(12(15)16)7-4-3-5-9(11)13/h2-8H2,1H3.
What are the key properties of ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate?
ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate has a molecular weight of 243.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate is sourced from PubChem (CID 11806838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).