(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane

C10H16N2O4 — CID 131851898

IUPAC(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H12N2.C4H4O4/c1-2-8-5-3-7(1)4-6-8;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIPSFGFNNXVTTLN-WLHGVMLRSA-N
MW228.25 g/mol
LogP-0.67
Rot. Bonds2

About (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane

(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane (PubChem CID 131851898) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane
PubChem CID131851898
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H12N2.C4H4O4/c1-2-8-5-3-7(1)4-6-8;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIPSFGFNNXVTTLN-WLHGVMLRSA-N
XLogP-0.67
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane (CID 131851898) is (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane is C1CN2CCN1CC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane?
The InChIKey is IPSFGFNNXVTTLN-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H12N2.C4H4O4/c1-2-8-5-3-7(1)4-6-8;5-3(6)1-2-4(7)8/h1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane?
(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane has a molecular weight of 228.25 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 131851898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).