ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate

C11H17N3O2 — CID 90830124

IUPACethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate
SMILESCCCC/N=C/C(/C=N/C#N)C(=O)OCC
InChIInChI=1S/C11H17N3O2/c1-3-5-6-13-7-10(8-14-9-12)11(15)16-4-2/h7-8,10H,3-6H2,1-2H3/b13-7+,14-8+
InChIKeyQYSUGAWRHJPKQN-FNCQTZNRSA-N
MW223.28 g/mol
LogP1.59
Rot. Bonds7

About ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate

ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate (PubChem CID 90830124) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate.

Molecular Properties

Compound Nameethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate
PubChem CID90830124
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nameethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate
SMILESCCCC/N=C/C(/C=N/C#N)C(=O)OCC
InChIInChI=1S/C11H17N3O2/c1-3-5-6-13-7-10(8-14-9-12)11(15)16-4-2/h7-8,10H,3-6H2,1-2H3/b13-7+,14-8+
InChIKeyQYSUGAWRHJPKQN-FNCQTZNRSA-N
XLogP1.59
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-butyliminopropanoate
CID 54181998
Ethyl 2-methyl-3-methyliminopropanoate
CID 57007445
Ethyl 3-butylimino-2-methylpropanoate
CID 57183521
Ethyl 3-ethylimino-2-methylpropanoate
CID 57236198
Ethyl 3-tert-butylimino-2-methylpropanoate
CID 57271207
Ethyl 3-carbamoylimino-2-methylpropanoate
CID 57316403
Ethyl 2-methyl-3-propyliminopropanoate
CID 57319007
Ethyl 2-methyl-3-(2-methylpropylimino)propanoate
CID 90742363
Propyl 3-tert-butylimino-2-methylpropanoate
CID 91113758
Ethyl 2-cyano-3-(cyanomethylimino)propanoate
CID 123269444
3-Butyliminopropyl acetate
CID 175881010
3-Propyliminopropyl propanoate
CID 175881019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate?
The IUPAC name of ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate (CID 90830124) is ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate.
What is the SMILES notation for ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate?
The canonical SMILES for ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate is CCCC/N=C/C(/C=N/C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate?
The InChIKey is QYSUGAWRHJPKQN-FNCQTZNRSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-5-6-13-7-10(8-14-9-12)11(15)16-4-2/h7-8,10H,3-6H2,1-2H3/b13-7+,14-8+.
What are the key properties of ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate?
ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate has a molecular weight of 223.28 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butyliminomethyl)-3-cyanoiminopropanoate is sourced from PubChem (CID 90830124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).