bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine

C16H14N4O4 — CID 139075598

IUPACbis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
SMILESN#CCC(=O)O.N#CCC(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C3H3NO2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*4-2-1-3(5)6/h1-8H;2*1H2,(H,5,6)
InChIKeyKUSPCTGQKUIWCD-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.11
Rot. Bonds3

About bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine

bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine (PubChem CID 139075598) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
PubChem CID139075598
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Namebis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
SMILESN#CCC(=O)O.N#CCC(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C3H3NO2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*4-2-1-3(5)6/h1-8H;2*1H2,(H,5,6)
InChIKeyKUSPCTGQKUIWCD-UHFFFAOYSA-N
XLogP2.11
TPSA147.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine (CID 139075598) is bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine is N#CCC(=O)O.N#CCC(=O)O.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine?
The InChIKey is KUSPCTGQKUIWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C3H3NO2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*4-2-1-3(5)6/h1-8H;2*1H2,(H,5,6).
What are the key properties of bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine?
bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine has a molecular weight of 326.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139075598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).