ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate

C10H18N2O2 — CID 123819996

IUPACethyl 2-ethanimidoyl-3-imino-4-methylpentanoate
SMILES[H]/N=C(\C)C(C(=O)OCC)/C(=N/[H])C(C)C
InChIInChI=1S/C10H18N2O2/c1-5-14-10(13)8(7(4)11)9(12)6(2)3/h6,8,11-12H,5H2,1-4H3/b11-7+,12-9+
InChIKeyBNEDXXYOECYMDJ-HNWKWBPYSA-N
MW198.27 g/mol
LogP1.88
Rot. Bonds5

About ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate

ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate (PubChem CID 123819996) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethanimidoyl-3-imino-4-methylpentanoate
PubChem CID123819996
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameethyl 2-ethanimidoyl-3-imino-4-methylpentanoate
SMILES[H]/N=C(\C)C(C(=O)OCC)/C(=N/[H])C(C)C
InChIInChI=1S/C10H18N2O2/c1-5-14-10(13)8(7(4)11)9(12)6(2)3/h6,8,11-12H,5H2,1-4H3/b11-7+,12-9+
InChIKeyBNEDXXYOECYMDJ-HNWKWBPYSA-N
XLogP1.88
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate?
The IUPAC name of ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate (CID 123819996) is ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate.
What is the SMILES notation for ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate?
The canonical SMILES for ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate is [H]/N=C(\C)C(C(=O)OCC)/C(=N/[H])C(C)C.
What is the InChIKey of ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate?
The InChIKey is BNEDXXYOECYMDJ-HNWKWBPYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-5-14-10(13)8(7(4)11)9(12)6(2)3/h6,8,11-12H,5H2,1-4H3/b11-7+,12-9+.
What are the key properties of ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate?
ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate has a molecular weight of 198.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate is sourced from PubChem (CID 123819996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).