(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid

C12H12N4O4 — CID 19881484

IUPAC(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid
SMILESCC(C#N)(/C=C/C(=O)O)/N=N/C(C)(C#N)/C=C/C(=O)O
InChIInChI=1S/C12H12N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)/b5-3+,6-4+,16-15+
InChIKeyNCSOWNCRUOEIKM-FFPVUICOSA-N
MW276.25 g/mol
LogP1.28
Rot. Bonds6

About (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid

(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid (PubChem CID 19881484) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid
PubChem CID19881484
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid
SMILESCC(C#N)(/C=C/C(=O)O)/N=N/C(C)(C#N)/C=C/C(=O)O
InChIInChI=1S/C12H12N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)/b5-3+,6-4+,16-15+
InChIKeyNCSOWNCRUOEIKM-FFPVUICOSA-N
XLogP1.28
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid?
The IUPAC name of (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid (CID 19881484) is (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid.
What is the SMILES notation for (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid?
The canonical SMILES for (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid is CC(C#N)(/C=C/C(=O)O)/N=N/C(C)(C#N)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid?
The InChIKey is NCSOWNCRUOEIKM-FFPVUICOSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H,1-2H3,(H,17,18)(H,19,20)/b5-3+,6-4+,16-15+.
What are the key properties of (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid?
(E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(E)-4-carboxy-2-cyanobut-3-en-2-yl]diazenyl]-4-cyanopent-2-enoic acid is sourced from PubChem (CID 19881484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).