ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate

C13H22N2O4 — CID 11623170

IUPACethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
SMILESCCCCCC(C[N+](=O)[O-])C(C)(C#N)C(=O)OCC
InChIInChI=1S/C13H22N2O4/c1-4-6-7-8-11(9-15(17)18)13(3,10-14)12(16)19-5-2/h11H,4-9H2,1-3H3
InChIKeyCPFWCUXGJJCTMH-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.55
Rot. Bonds9

About ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate

ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate (PubChem CID 11623170) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
PubChem CID11623170
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
SMILESCCCCCC(C[N+](=O)[O-])C(C)(C#N)C(=O)OCC
InChIInChI=1S/C13H22N2O4/c1-4-6-7-8-11(9-15(17)18)13(3,10-14)12(16)19-5-2/h11H,4-9H2,1-3H3
InChIKeyCPFWCUXGJJCTMH-UHFFFAOYSA-N
XLogP2.55
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate
CID 58591920
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
methyl 2-(nitromethyl)nonanoate
CID 12032445
diethyl 2-cyano-2-methyl-3-(3-methylbutyl)butanedioate
CID 141477104
ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
1-nitrododecan-2-yloxy nitrate
CID 71353906
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
ethyl 2-(cyanomethyl)decanoate
CID 141068324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate?
The IUPAC name of ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate (CID 11623170) is ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate?
The canonical SMILES for ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate is CCCCCC(C[N+](=O)[O-])C(C)(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate?
The InChIKey is CPFWCUXGJJCTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-6-7-8-11(9-15(17)18)13(3,10-14)12(16)19-5-2/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate?
ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate has a molecular weight of 270.33 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate is sourced from PubChem (CID 11623170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).