bis(2-iminoethyl) butanedioate

C8H12N2O4 — CID 174310749

IUPACbis(2-iminoethyl) butanedioate
SMILES[H]/N=C/COC(=O)CCC(=O)OC/C=N/[H]
InChIInChI=1S/C8H12N2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h3-4,9-10H,1-2,5-6H2/b9-3+,10-4+
InChIKeyYBFNCIVUZNFMAH-LQIBPGRFSA-N
MW200.19 g/mol
LogP0.15
Rot. Bonds7

About bis(2-iminoethyl) butanedioate

bis(2-iminoethyl) butanedioate (PubChem CID 174310749) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is bis(2-iminoethyl) butanedioate.

Molecular Properties

Compound Namebis(2-iminoethyl) butanedioate
PubChem CID174310749
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namebis(2-iminoethyl) butanedioate
SMILES[H]/N=C/COC(=O)CCC(=O)OC/C=N/[H]
InChIInChI=1S/C8H12N2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h3-4,9-10H,1-2,5-6H2/b9-3+,10-4+
InChIKeyYBFNCIVUZNFMAH-LQIBPGRFSA-N
XLogP0.15
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-iminoethyl 5-(dimethylamino)hexanoate
CID 174445049
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
(6-imino-4-methylhexyl) butanoate
CID 175264209
prop-2-enyl 3-tris(3-oxo-3-prop-2-enoxypropyl)stannylpropanoate
CID 23330193
3-hydroxypropyl 3-iminopropanoate
CID 89336523
CID 173441278
CID 173441278
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis(nona-2,6-dienyl) butanedioate
CID 172814579
3-imino-N-methoxypropanamide
CID 90877938
4-cyclohexylbutyl 4-iminobutanoate
CID 144709601
prop-2-enyl tridecanoate
CID 91752122

Frequently Asked Questions

What is the IUPAC name of bis(2-iminoethyl) butanedioate?
The IUPAC name of bis(2-iminoethyl) butanedioate (CID 174310749) is bis(2-iminoethyl) butanedioate.
What is the SMILES notation for bis(2-iminoethyl) butanedioate?
The canonical SMILES for bis(2-iminoethyl) butanedioate is [H]/N=C/COC(=O)CCC(=O)OC/C=N/[H].
What is the InChIKey of bis(2-iminoethyl) butanedioate?
The InChIKey is YBFNCIVUZNFMAH-LQIBPGRFSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h3-4,9-10H,1-2,5-6H2/b9-3+,10-4+.
What are the key properties of bis(2-iminoethyl) butanedioate?
bis(2-iminoethyl) butanedioate has a molecular weight of 200.19 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-iminoethyl) butanedioate is sourced from PubChem (CID 174310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).