but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine

C15H12N6O4 — CID 67257164

IUPACbut-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine
SMILESO=C(O)C=CC(=O)O.c1cncc(-c2nnn(-c3cccnc3)n2)c1
InChIInChI=1S/C11H8N6.C4H4O4/c1-3-9(7-12-5-1)11-14-16-17(15-11)10-4-2-6-13-8-10;5-3(6)1-2-4(7)8/h1-8H;1-2H,(H,5,6)(H,7,8)
InChIKeyWCAGOSZFBROBDZ-UHFFFAOYSA-N
MW340.30 g/mol
LogP0.83
Rot. Bonds4

About but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine

but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine (PubChem CID 67257164) has the molecular formula C15H12N6O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine
PubChem CID67257164
Molecular FormulaC15H12N6O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Namebut-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine
SMILESO=C(O)C=CC(=O)O.c1cncc(-c2nnn(-c3cccnc3)n2)c1
InChIInChI=1S/C11H8N6.C4H4O4/c1-3-9(7-12-5-1)11-14-16-17(15-11)10-4-2-6-13-8-10;5-3(6)1-2-4(7)8/h1-8H;1-2H,(H,5,6)(H,7,8)
InChIKeyWCAGOSZFBROBDZ-UHFFFAOYSA-N
XLogP0.83
TPSA143.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine?
The IUPAC name of but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine (CID 67257164) is but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine.
What is the SMILES notation for but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine?
The canonical SMILES for but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine is O=C(O)C=CC(=O)O.c1cncc(-c2nnn(-c3cccnc3)n2)c1.
What is the InChIKey of but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine?
The InChIKey is WCAGOSZFBROBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6.C4H4O4/c1-3-9(7-12-5-1)11-14-16-17(15-11)10-4-2-6-13-8-10;5-3(6)1-2-4(7)8/h1-8H;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine?
but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine has a molecular weight of 340.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(2-pyridin-3-yltetrazol-5-yl)pyridine is sourced from PubChem (CID 67257164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).