bis(2-aminoethyl) (Z)-but-2-enedioate

C8H14N2O4 — CID 6857870

IUPACbis(2-aminoethyl) (Z)-but-2-enedioate
SMILESNCCOC(=O)/C=C\C(=O)OCCN
InChIInChI=1S/C8H14N2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6,9-10H2/b2-1-
InChIKeyLSAKCJLZJXGUKM-UPHRSURJSA-N
MW202.21 g/mol
LogP-1.45
Rot. Bonds6

About bis(2-aminoethyl) (Z)-but-2-enedioate

bis(2-aminoethyl) (Z)-but-2-enedioate (PubChem CID 6857870) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is bis(2-aminoethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-aminoethyl) (Z)-but-2-enedioate
PubChem CID6857870
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Namebis(2-aminoethyl) (Z)-but-2-enedioate
SMILESNCCOC(=O)/C=C\C(=O)OCCN
InChIInChI=1S/C8H14N2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6,9-10H2/b2-1-
InChIKeyLSAKCJLZJXGUKM-UPHRSURJSA-N
XLogP-1.45
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-aminoethyl) (Z)-but-2-enedioate (CID 6857870) is bis(2-aminoethyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-aminoethyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-aminoethyl) (Z)-but-2-enedioate is NCCOC(=O)/C=C\C(=O)OCCN.
What is the InChIKey of bis(2-aminoethyl) (Z)-but-2-enedioate?
The InChIKey is LSAKCJLZJXGUKM-UPHRSURJSA-N. The full InChI is InChI=1S/C8H14N2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6,9-10H2/b2-1-.
What are the key properties of bis(2-aminoethyl) (Z)-but-2-enedioate?
bis(2-aminoethyl) (Z)-but-2-enedioate has a molecular weight of 202.21 g/mol, XLogP of -1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 6857870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).