ethyl 2,4-diiminopentanoate

C7H12N2O2 — CID 123243019

IUPACethyl 2,4-diiminopentanoate
SMILES[H]/N=C(\C)C/C(=N\[H])C(=O)OCC
InChIInChI=1S/C7H12N2O2/c1-3-11-7(10)6(9)4-5(2)8/h8-9H,3-4H2,1-2H3/b8-5+,9-6+
InChIKeyCPVHNCQDXCUPTD-XVYDYJIPSA-N
MW156.19 g/mol
LogP1.00
Rot. Bonds4

About ethyl 2,4-diiminopentanoate

ethyl 2,4-diiminopentanoate (PubChem CID 123243019) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is ethyl 2,4-diiminopentanoate.

Molecular Properties

Compound Nameethyl 2,4-diiminopentanoate
PubChem CID123243019
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Nameethyl 2,4-diiminopentanoate
SMILES[H]/N=C(\C)C/C(=N\[H])C(=O)OCC
InChIInChI=1S/C7H12N2O2/c1-3-11-7(10)6(9)4-5(2)8/h8-9H,3-4H2,1-2H3/b8-5+,9-6+
InChIKeyCPVHNCQDXCUPTD-XVYDYJIPSA-N
XLogP1.00
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.00
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 2,4-diiminopentanoate?
The IUPAC name of ethyl 2,4-diiminopentanoate (CID 123243019) is ethyl 2,4-diiminopentanoate.
What is the SMILES notation for ethyl 2,4-diiminopentanoate?
The canonical SMILES for ethyl 2,4-diiminopentanoate is [H]/N=C(\C)C/C(=N\[H])C(=O)OCC.
What is the InChIKey of ethyl 2,4-diiminopentanoate?
The InChIKey is CPVHNCQDXCUPTD-XVYDYJIPSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-3-11-7(10)6(9)4-5(2)8/h8-9H,3-4H2,1-2H3/b8-5+,9-6+.
What are the key properties of ethyl 2,4-diiminopentanoate?
ethyl 2,4-diiminopentanoate has a molecular weight of 156.19 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-diiminopentanoate is sourced from PubChem (CID 123243019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).