(E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)

C18H20N4O6 — CID 139194833

IUPAC(E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)
SMILESCC(=O)Nc1cccnc1.CC(=O)Nc1cccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C7H8N2O.C4H4O4/c2*1-6(10)9-7-3-2-4-8-5-7;5-3(6)1-2-4(7)8/h2*2-5H,1H3,(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyNKIXLQWCFLOIHM-WXXKFALUSA-N
MW388.38 g/mol
LogP1.79
Rot. Bonds4

About (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)

(E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide) (PubChem CID 139194833) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)
PubChem CID139194833
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name(E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)
SMILESCC(=O)Nc1cccnc1.CC(=O)Nc1cccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C7H8N2O.C4H4O4/c2*1-6(10)9-7-3-2-4-8-5-7;5-3(6)1-2-4(7)8/h2*2-5H,1H3,(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyNKIXLQWCFLOIHM-WXXKFALUSA-N
XLogP1.79
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.79
H-Bond Donors ≤ 54
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 (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide) (CID 139194833) is (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide) is CC(=O)Nc1cccnc1.CC(=O)Nc1cccnc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)?
The InChIKey is NKIXLQWCFLOIHM-WXXKFALUSA-N. The full InChI is InChI=1S/2C7H8N2O.C4H4O4/c2*1-6(10)9-7-3-2-4-8-5-7;5-3(6)1-2-4(7)8/h2*2-5H,1H3,(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide)?
(E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide) has a molecular weight of 388.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(N-pyridin-3-ylacetamide) is sourced from PubChem (CID 139194833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).