ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate

C9H17NO3 — CID 14245746

IUPACethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate
SMILESCCOC(=O)/N=C(/OCC)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-12-8(7(3)4)10-9(11)13-6-2/h7H,5-6H2,1-4H3/b10-8+
InChIKeyCYGXEZBIAOFIDK-CSKARUKUSA-N
MW187.24 g/mol
LogP2.23
Rot. Bonds3

About ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate

ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate (PubChem CID 14245746) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate
PubChem CID14245746
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate
SMILESCCOC(=O)/N=C(/OCC)C(C)C
InChIInChI=1S/C9H17NO3/c1-5-12-8(7(3)4)10-9(11)13-6-2/h7H,5-6H2,1-4H3/b10-8+
InChIKeyCYGXEZBIAOFIDK-CSKARUKUSA-N
XLogP2.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
ethyl N-[bis(diethoxyphosphoryl)methylidene]carbamate
CID 134917403
ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2779778
ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
CID 13482927
ethyl N-ethoxycarbonylbutanimidate
CID 86637971
2-methylpropyl N-ethoxycarbonyliminocarbamate
CID 140646450
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
potassium;ethyl N-ethoxycarbonyliminocarbamate;bromide
CID 173295578
ethyl N-(ethoxycarbonylimino-lambda4-sulfanylidene)carbamate
CID 12530393
CID 175796855
CID 175796855
ethoxycarbonylimino(3-methylbutan-2-ylidene)azanium;hexachloroantimony(1-)
CID 16750702

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate?
The IUPAC name of ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate (CID 14245746) is ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate.
What is the SMILES notation for ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate?
The canonical SMILES for ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate is CCOC(=O)/N=C(/OCC)C(C)C.
What is the InChIKey of ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate?
The InChIKey is CYGXEZBIAOFIDK-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-12-8(7(3)4)10-9(11)13-6-2/h7H,5-6H2,1-4H3/b10-8+.
What are the key properties of ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate?
ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate has a molecular weight of 187.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-ethoxycarbonyl-2-methylpropanimidate is sourced from PubChem (CID 14245746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).