ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate

C11H18N2O4 — CID 10868456

IUPACethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
SMILESCCOC(=O)C(C#N)C(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C11H18N2O4/c1-4-17-11(14)10(6-12)9(5-8(2)3)7-13(15)16/h8-10H,4-5,7H2,1-3H3
InChIKeyUURZISHQIPPQIZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.63
Rot. Bonds7

About ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate

ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate (PubChem CID 10868456) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
PubChem CID10868456
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
SMILESCCOC(=O)C(C#N)C(CC(C)C)C[N+](=O)[O-]
InChIInChI=1S/C11H18N2O4/c1-4-17-11(14)10(6-12)9(5-8(2)3)7-13(15)16/h8-10H,4-5,7H2,1-3H3
InChIKeyUURZISHQIPPQIZ-UHFFFAOYSA-N
XLogP1.63
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.63
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

ethyl 2-acetyl-5-methyl-3-(nitromethyl)hexanoate
CID 122657094
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
ethyl (3R)-3-cyano-2-ethyl-5-methylhexanoate
CID 58052006
ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate
CID 88713626
ethyl 2-acetyl-3-cyano-5-methylhexanoate
CID 58332766
diethyl 2,4-dicyanopentanedioate
CID 15932776
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate?
The IUPAC name of ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate (CID 10868456) is ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate.
What is the SMILES notation for ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate?
The canonical SMILES for ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate is CCOC(=O)C(C#N)C(CC(C)C)C[N+](=O)[O-].
What is the InChIKey of ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate?
The InChIKey is UURZISHQIPPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-17-11(14)10(6-12)9(5-8(2)3)7-13(15)16/h8-10H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate?
ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate has a molecular weight of 242.27 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate is sourced from PubChem (CID 10868456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).