ethyl 3-cyanoimino-2,4,4-trimethylpentanoate

C11H18N2O2 — CID 57168154

IUPACethyl 3-cyanoimino-2,4,4-trimethylpentanoate
SMILESCCOC(=O)C(C)/C(=N\C#N)C(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-6-15-10(14)8(2)9(13-7-12)11(3,4)5/h8H,6H2,1-5H3/b13-9+
InChIKeyKWHNZZKPHWOCGM-UKTHLTGXSA-N
MW210.28 g/mol
LogP2.15
Rot. Bonds3

About ethyl 3-cyanoimino-2,4,4-trimethylpentanoate

ethyl 3-cyanoimino-2,4,4-trimethylpentanoate (PubChem CID 57168154) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 3-cyanoimino-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Nameethyl 3-cyanoimino-2,4,4-trimethylpentanoate
PubChem CID57168154
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 3-cyanoimino-2,4,4-trimethylpentanoate
SMILESCCOC(=O)C(C)/C(=N\C#N)C(C)(C)C
InChIInChI=1S/C11H18N2O2/c1-6-15-10(14)8(2)9(13-7-12)11(3,4)5/h8H,6H2,1-5H3/b13-9+
InChIKeyKWHNZZKPHWOCGM-UKTHLTGXSA-N
XLogP2.15
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-3-methyliminopentanoate
CID 56980856
Ethyl 3-carbamoylimino-2-methylpentanoate
CID 57039700
Ethyl 3-imino-2,4,4-trimethylpentanoate
CID 57046938
Ethyl 3-cyanoimino-2,4-dimethylpentanoate
CID 57066416
Ethyl 4-ethylimino-2-methylpentanoate
CID 91303916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyanoimino-2,4,4-trimethylpentanoate?
The IUPAC name of ethyl 3-cyanoimino-2,4,4-trimethylpentanoate (CID 57168154) is ethyl 3-cyanoimino-2,4,4-trimethylpentanoate.
What is the SMILES notation for ethyl 3-cyanoimino-2,4,4-trimethylpentanoate?
The canonical SMILES for ethyl 3-cyanoimino-2,4,4-trimethylpentanoate is CCOC(=O)C(C)/C(=N\C#N)C(C)(C)C.
What is the InChIKey of ethyl 3-cyanoimino-2,4,4-trimethylpentanoate?
The InChIKey is KWHNZZKPHWOCGM-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-6-15-10(14)8(2)9(13-7-12)11(3,4)5/h8H,6H2,1-5H3/b13-9+.
What are the key properties of ethyl 3-cyanoimino-2,4,4-trimethylpentanoate?
ethyl 3-cyanoimino-2,4,4-trimethylpentanoate has a molecular weight of 210.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyanoimino-2,4,4-trimethylpentanoate is sourced from PubChem (CID 57168154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).