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

C13H22N2O4 — CID 58591920

IUPACethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate
SMILES[C-]#[N+]C(C)(C(=O)OCC)C(CCCCC)C[N+](=O)[O-]
InChIInChI=1S/C13H22N2O4/c1-5-7-8-9-11(10-15(17)18)13(3,14-4)12(16)19-6-2/h11H,5-10H2,1-3H3
InChIKeyQJOCMDPSEXZTPQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.70
Rot. Bonds9

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

ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate (PubChem CID 58591920) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate.

Molecular Properties

Compound Nameethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate
PubChem CID58591920
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate
SMILES[C-]#[N+]C(C)(C(=O)OCC)C(CCCCC)C[N+](=O)[O-]
InChIInChI=1S/C13H22N2O4/c1-5-7-8-9-11(10-15(17)18)13(3,14-4)12(16)19-6-2/h11H,5-10H2,1-3H3
InChIKeyQJOCMDPSEXZTPQ-UHFFFAOYSA-N
XLogP2.70
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyano-2-methyl-3-(nitromethyl)octanoate
CID 11623170
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
methyl 2-(nitromethyl)nonanoate
CID 12032445
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
1-nitrododecan-2-yloxy nitrate
CID 71353906
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate?
The IUPAC name of ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate (CID 58591920) is ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate.
What is the SMILES notation for ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate?
The canonical SMILES for ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate is [C-]#[N+]C(C)(C(=O)OCC)C(CCCCC)C[N+](=O)[O-].
What is the InChIKey of ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate?
The InChIKey is QJOCMDPSEXZTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-7-8-9-11(10-15(17)18)13(3,14-4)12(16)19-6-2/h11H,5-10H2,1-3H3.
What are the key properties of ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate?
ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate has a molecular weight of 270.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyano-2-methyl-3-(nitromethyl)octanoate is sourced from PubChem (CID 58591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).