ethyl 3-cyanoimino-2,4-dimethylpentanoate

C10H16N2O2 — CID 57066416

IUPACethyl 3-cyanoimino-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)/C(=N/C#N)C(C)C
InChIInChI=1S/C10H16N2O2/c1-5-14-10(13)8(4)9(7(2)3)12-6-11/h7-8H,5H2,1-4H3/b12-9+
InChIKeyWKWUGAZNPSVUEH-FMIVXFBMSA-N
MW196.25 g/mol
LogP1.76
Rot. Bonds4

About ethyl 3-cyanoimino-2,4-dimethylpentanoate

ethyl 3-cyanoimino-2,4-dimethylpentanoate (PubChem CID 57066416) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-cyanoimino-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 3-cyanoimino-2,4-dimethylpentanoate
PubChem CID57066416
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 3-cyanoimino-2,4-dimethylpentanoate
SMILESCCOC(=O)C(C)/C(=N/C#N)C(C)C
InChIInChI=1S/C10H16N2O2/c1-5-14-10(13)8(4)9(7(2)3)12-6-11/h7-8H,5H2,1-4H3/b12-9+
InChIKeyWKWUGAZNPSVUEH-FMIVXFBMSA-N
XLogP1.76
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.76
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-cyanoimino-2,4,4-trimethylpentanoate
CID 57168154
Butyl 3-imino-2-methylpentanoate
CID 91070180
Ethyl 4-ethylimino-2-methylpentanoate
CID 91303916
Propyl 3-imino-2-methylpentanoate
CID 91317605
Ethyl 3-methyl-2-methyliminopentanoate
CID 124036672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyanoimino-2,4-dimethylpentanoate?
The IUPAC name of ethyl 3-cyanoimino-2,4-dimethylpentanoate (CID 57066416) is ethyl 3-cyanoimino-2,4-dimethylpentanoate.
What is the SMILES notation for ethyl 3-cyanoimino-2,4-dimethylpentanoate?
The canonical SMILES for ethyl 3-cyanoimino-2,4-dimethylpentanoate is CCOC(=O)C(C)/C(=N/C#N)C(C)C.
What is the InChIKey of ethyl 3-cyanoimino-2,4-dimethylpentanoate?
The InChIKey is WKWUGAZNPSVUEH-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-14-10(13)8(4)9(7(2)3)12-6-11/h7-8H,5H2,1-4H3/b12-9+.
What are the key properties of ethyl 3-cyanoimino-2,4-dimethylpentanoate?
ethyl 3-cyanoimino-2,4-dimethylpentanoate has a molecular weight of 196.25 g/mol, XLogP of 1.76, 4 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-dimethylpentanoate is sourced from PubChem (CID 57066416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).