2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid

C12H16N4O4 — CID 140867301

IUPAC2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid
SMILESCC(C#N)CC(/N=N/C(C)(C#N)CCC(=O)O)C(=O)O
InChIInChI=1S/C12H16N4O4/c1-8(6-13)5-9(11(19)20)15-16-12(2,7-14)4-3-10(17)18/h8-9H,3-5H2,1-2H3,(H,17,18)(H,19,20)/b16-15+
InChIKeyUMLKHVAQRYHIIO-FOCLMDBBSA-N
MW280.28 g/mol
LogP1.59
Rot. Bonds8

About 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid

2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid (PubChem CID 140867301) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid.

Molecular Properties

Compound Name2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid
PubChem CID140867301
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid
SMILESCC(C#N)CC(/N=N/C(C)(C#N)CCC(=O)O)C(=O)O
InChIInChI=1S/C12H16N4O4/c1-8(6-13)5-9(11(19)20)15-16-12(2,7-14)4-3-10(17)18/h8-9H,3-5H2,1-2H3,(H,17,18)(H,19,20)/b16-15+
InChIKeyUMLKHVAQRYHIIO-FOCLMDBBSA-N
XLogP1.59
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid?
The IUPAC name of 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid (CID 140867301) is 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid.
What is the SMILES notation for 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid?
The canonical SMILES for 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid is CC(C#N)CC(/N=N/C(C)(C#N)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid?
The InChIKey is UMLKHVAQRYHIIO-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-8(6-13)5-9(11(19)20)15-16-12(2,7-14)4-3-10(17)18/h8-9H,3-5H2,1-2H3,(H,17,18)(H,19,20)/b16-15+.
What are the key properties of 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid?
2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid is sourced from PubChem (CID 140867301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).