propanedioic acid;bis(pyridine-3-carboxamide)

C15H16N4O6 — CID 139146594

IUPACpropanedioic acid;bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)CC(=O)O
InChIInChI=1S/2C6H6N2O.C3H4O4/c2*7-6(9)5-2-1-3-8-4-5;4-2(5)1-3(6)7/h2*1-4H,(H2,7,9);1H2,(H,4,5)(H,6,7)
InChIKeyMDSHZSZJWXFFQK-UHFFFAOYSA-N
MW348.32 g/mol
LogP-0.09
Rot. Bonds4

About propanedioic acid;bis(pyridine-3-carboxamide)

propanedioic acid;bis(pyridine-3-carboxamide) (PubChem CID 139146594) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is propanedioic acid;bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namepropanedioic acid;bis(pyridine-3-carboxamide)
PubChem CID139146594
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Namepropanedioic acid;bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)CC(=O)O
InChIInChI=1S/2C6H6N2O.C3H4O4/c2*7-6(9)5-2-1-3-8-4-5;4-2(5)1-3(6)7/h2*1-4H,(H2,7,9);1H2,(H,4,5)(H,6,7)
InChIKeyMDSHZSZJWXFFQK-UHFFFAOYSA-N
XLogP-0.09
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanedioic acid;bis(pyridine-3-carboxamide)?
The IUPAC name of propanedioic acid;bis(pyridine-3-carboxamide) (CID 139146594) is propanedioic acid;bis(pyridine-3-carboxamide).
What is the SMILES notation for propanedioic acid;bis(pyridine-3-carboxamide)?
The canonical SMILES for propanedioic acid;bis(pyridine-3-carboxamide) is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)CC(=O)O.
What is the InChIKey of propanedioic acid;bis(pyridine-3-carboxamide)?
The InChIKey is MDSHZSZJWXFFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6N2O.C3H4O4/c2*7-6(9)5-2-1-3-8-4-5;4-2(5)1-3(6)7/h2*1-4H,(H2,7,9);1H2,(H,4,5)(H,6,7).
What are the key properties of propanedioic acid;bis(pyridine-3-carboxamide)?
propanedioic acid;bis(pyridine-3-carboxamide) has a molecular weight of 348.32 g/mol, XLogP of -0.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139146594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).