ethyl 2-methanimidoylbutanoate

C7H13NO2 — CID 90815324

IUPACethyl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OCC
InChIInChI=1S/C7H13NO2/c1-3-6(5-8)7(9)10-4-2/h5-6,8H,3-4H2,1-2H3/b8-5+
InChIKeyRXXJENMUIVSQHE-VMPITWQZSA-N
MW143.19 g/mol
LogP1.23
Rot. Bonds4

About ethyl 2-methanimidoylbutanoate

ethyl 2-methanimidoylbutanoate (PubChem CID 90815324) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is ethyl 2-methanimidoylbutanoate.

Molecular Properties

Compound Nameethyl 2-methanimidoylbutanoate
PubChem CID90815324
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nameethyl 2-methanimidoylbutanoate
SMILES[H]/N=C/C(CC)C(=O)OCC
InChIInChI=1S/C7H13NO2/c1-3-6(5-8)7(9)10-4-2/h5-6,8H,3-4H2,1-2H3/b8-5+
InChIKeyRXXJENMUIVSQHE-VMPITWQZSA-N
XLogP1.23
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-methanimidoylbutanoate
CID 174333241
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
3-methanimidoyl-2-oxohexanal
CID 143350731
2-methanimidoylhexanoic acid
CID 54460602
ethyl 2-amino-6-imino-5-oxohexanoate
CID 135219340
ethyl (2S)-2-amino-6-imino-5-oxohexanoate
CID 126555769
ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate
CID 91114703
ethyl 4-imino-3-oxobutanoate
CID 91505562
3-imino-2-methanimidoylpentanoic acid
CID 123918891
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-hydroxybutanoate
CID 521365
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methanimidoylbutanoate?
The IUPAC name of ethyl 2-methanimidoylbutanoate (CID 90815324) is ethyl 2-methanimidoylbutanoate.
What is the SMILES notation for ethyl 2-methanimidoylbutanoate?
The canonical SMILES for ethyl 2-methanimidoylbutanoate is [H]/N=C/C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-methanimidoylbutanoate?
The InChIKey is RXXJENMUIVSQHE-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-6(5-8)7(9)10-4-2/h5-6,8H,3-4H2,1-2H3/b8-5+.
What are the key properties of ethyl 2-methanimidoylbutanoate?
ethyl 2-methanimidoylbutanoate has a molecular weight of 143.19 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methanimidoylbutanoate is sourced from PubChem (CID 90815324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).