ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate

C13H20N2O2 — CID 57187451

IUPACethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate
SMILESCCOC(=O)C(C)/C(=N\C#N)C1CCCCC1
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)10(2)12(15-9-14)11-7-5-4-6-8-11/h10-11H,3-8H2,1-2H3/b15-12+
InChIKeyNFBQAVMVGFWNNY-NTCAYCPXSA-N
MW236.31 g/mol
LogP2.69
Rot. Bonds4

About ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate

ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate (PubChem CID 57187451) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate
PubChem CID57187451
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate
SMILESCCOC(=O)C(C)/C(=N\C#N)C1CCCCC1
InChIInChI=1S/C13H20N2O2/c1-3-17-13(16)10(2)12(15-9-14)11-7-5-4-6-8-11/h10-11H,3-8H2,1-2H3/b15-12+
InChIKeyNFBQAVMVGFWNNY-NTCAYCPXSA-N
XLogP2.69
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.69
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-imino-3-methylcyclohexane-1-carboxylate
CID 90724342
(4r,13r)-7,10-Diisopropyl-4,13-dimethyl-1-oxa-8,9-diazacyclopentadeca-7,9-dien-2-one
CID 129743451
ethyl 2-cyano-2-[(2E)-2-methoxyiminocyclohexyl]acetate
CID 9572254
Ethyl 2-cyclohexyl-2-iminoacetate
CID 13619870
cis-ethyl (1R,2R)-2-butyl-4-methoxyiminocyclohexane-1-carboxylate
CID 53647630
Ethyl 4-hydrazinylidenecyclohexane-1-carboxylate
CID 59018709
Ethyl 5-cyclohexyl-2-hydroxyiminopentanoate
CID 73432704
ethyl (2Z)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 88176714
Propyl 2-(3-hydroxyiminocyclohexyl)acetate
CID 88777955
Butyl 2-(3-hydroxyiminocyclohexyl)acetate
CID 88779094
Ethyl 2-(3-hydroxyiminocyclohexyl)acetate
CID 88779173
propyl 2-[(3Z)-3-hydroxyiminocyclohexyl]acetate
CID 88787326

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate?
The IUPAC name of ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate (CID 57187451) is ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate.
What is the SMILES notation for ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate?
The canonical SMILES for ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate is CCOC(=O)C(C)/C(=N\C#N)C1CCCCC1.
What is the InChIKey of ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate?
The InChIKey is NFBQAVMVGFWNNY-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-17-13(16)10(2)12(15-9-14)11-7-5-4-6-8-11/h10-11H,3-8H2,1-2H3/b15-12+.
What are the key properties of ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate?
ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyanoimino-3-cyclohexyl-2-methylpropanoate is sourced from PubChem (CID 57187451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).