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

C12H18Cl2N4O4 — CID 141256752

IUPAC4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
SMILESCC(C#N)(CCC(=O)O)/N=N/C(C)(C#N)CCC(=O)O.Cl.Cl
InChIInChI=1S/C12H16N4O4.2ClH/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;;/h3-6H2,1-2H3,(H,17,18)(H,19,20);2*1H/b16-15+;;
InChIKeyOANGQOBQUCCAAE-VRZXRVJBSA-N
MW353.21 g/mol
LogP2.58
Rot. Bonds8

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

4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride (PubChem CID 141256752) has the molecular formula C12H18Cl2N4O4 and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
PubChem CID141256752
Molecular FormulaC12H18Cl2N4O4
Molecular Weight353.21 g/mol
Exact Mass352.07
IUPAC Name4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
SMILESCC(C#N)(CCC(=O)O)/N=N/C(C)(C#N)CCC(=O)O.Cl.Cl
InChIInChI=1S/C12H16N4O4.2ClH/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;;/h3-6H2,1-2H3,(H,17,18)(H,19,20);2*1H/b16-15+;;
InChIKeyOANGQOBQUCCAAE-VRZXRVJBSA-N
XLogP2.58
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.58
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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Related Compounds

4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoic acid
CID 59010813
2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid
CID 140867301
4-cyano-4-[(2-cyano-5-oxohexan-2-yl)diazenyl]pentanamide
CID 167208165
4-cyano-4-[[2-cyano-5-oxo-5-[(2,2,2-trichloroacetyl)amino]pentan-2-yl]diazenyl]-N-(2,2,2-trichloroacetyl)pentanamide
CID 71343257
S-(10-sulfanyldecyl) 4-cyano-4-[[2-cyano-5-oxo-5-(10-sulfanyldecylsulfanyl)pentan-2-yl]diazenyl]pentanethioate
CID 89251709
2-[(2-cyano-4-hydroxybutan-2-yl)diazenyl]-4-hydroxy-2-methylbutanenitrile;2-[(2-cyano-1-hydroxypropan-2-yl)diazenyl]-3-hydroxy-2-methylpropanenitrile
CID 160702229
4,4,5-trimethylhex-5-enoic acid
CID 86130262
4-cyano-4-hydroxyhexanoic acid
CID 175365239
4-cyano-4-[[2-cyano-5-oxo-5-[1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethoxy]pentan-2-yl]diazenyl]pentanoic acid
CID 59010825
2-(2-cyanobutan-2-yldiazenyl)-2-methylpentanenitrile
CID 18913437
benzyl 4-cyano-4-[(2-cyano-5-oxo-7-phenylheptan-2-yl)diazenyl]pentanoate
CID 168793297

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride?
The IUPAC name of 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride (CID 141256752) is 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride.
What is the SMILES notation for 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride?
The canonical SMILES for 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride is CC(C#N)(CCC(=O)O)/N=N/C(C)(C#N)CCC(=O)O.Cl.Cl.
What is the InChIKey of 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride?
The InChIKey is OANGQOBQUCCAAE-VRZXRVJBSA-N. The full InChI is InChI=1S/C12H16N4O4.2ClH/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;;/h3-6H2,1-2H3,(H,17,18)(H,19,20);2*1H/b16-15+;;.
What are the key properties of 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride?
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride has a molecular weight of 353.21 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride is sourced from PubChem (CID 141256752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).