(E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)

C16H16N4O6 — CID 139194292

IUPAC(E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C6H6N2O.C4H4O4/c2*7-6(9)5-2-1-3-8-4-5;5-3(6)1-2-4(7)8/h2*1-4H,(H2,7,9);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyRVTNSLPRBDLVMX-WXXKFALUSA-N
MW360.33 g/mol
LogP0.07
Rot. Bonds4

About (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)

(E)-but-2-enedioic acid;bis(pyridine-3-carboxamide) (PubChem CID 139194292) has the molecular formula C16H16N4O6 and a molecular weight of 360.33 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)
PubChem CID139194292
Molecular FormulaC16H16N4O6
Molecular Weight360.33 g/mol
Exact Mass360.11
IUPAC Name(E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C6H6N2O.C4H4O4/c2*7-6(9)5-2-1-3-8-4-5;5-3(6)1-2-4(7)8/h2*1-4H,(H2,7,9);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyRVTNSLPRBDLVMX-WXXKFALUSA-N
XLogP0.07
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 50.07
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(pyridine-3-carboxamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide) (CID 139194292) is (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide) is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)?
The InChIKey is RVTNSLPRBDLVMX-WXXKFALUSA-N. The full InChI is InChI=1S/2C6H6N2O.C4H4O4/c2*7-6(9)5-2-1-3-8-4-5;5-3(6)1-2-4(7)8/h2*1-4H,(H2,7,9);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(pyridine-3-carboxamide)?
(E)-but-2-enedioic acid;bis(pyridine-3-carboxamide) has a molecular weight of 360.33 g/mol, XLogP of 0.07, 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(pyridine-3-carboxamide) is sourced from PubChem (CID 139194292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).