4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid

C13H18N4O4 — CID 90190970

IUPAC4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
SMILESCOC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O
InChIInChI=1S/C13H18N4O4/c1-12(8-14,6-4-10(18)19)16-17-13(2,9-15)7-5-11(20)21-3/h4-7H2,1-3H3,(H,18,19)/b17-16+
InChIKeyFTZQCXSMUSZHJK-WUKNDPDISA-N
MW294.31 g/mol
LogP1.82
Rot. Bonds8

About 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid

4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid (PubChem CID 90190970) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid.

Molecular Properties

Compound Name4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
PubChem CID90190970
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
SMILESCOC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O
InChIInChI=1S/C13H18N4O4/c1-12(8-14,6-4-10(18)19)16-17-13(2,9-15)7-5-11(20)21-3/h4-7H2,1-3H3,(H,18,19)/b17-16+
InChIKeyFTZQCXSMUSZHJK-WUKNDPDISA-N
XLogP1.82
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
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
11-[4-cyano-4-[[2-cyano-5-oxo-5-[11-(trimethylazaniumyl)undecoxy]pentan-2-yl]diazenyl]pentanoyl]oxyundecyl-trimethylazanium
CID 101449034
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
4-methoxy-4-oxobutanoic acid;propa-1,2-diene
CID 174933165
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-hydroxybenzoyl)phenyl] 4-cyano-4-[[2-cyano-5-[2-(2-hydroxybenzoyl)phenoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 22756223
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
11-[dichloro(methyl)silyl]undecyl 4-cyano-4-[[2-cyano-5-[11-[dichloro(methyl)silyl]undecoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 101485397
1-ethoxyethyl 4-cyano-4-[[2-cyano-5-[1-[4-[1-[4-cyano-4-[[2-cyano-5-(1-ethoxyethoxy)-5-oxopentan-2-yl]diazenyl]pentanoyl]oxyethoxy]butoxy]ethoxy]-5-oxopentan-2-yl]diazenyl]pentanoate
CID 87157374

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid?
The IUPAC name of 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid (CID 90190970) is 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid.
What is the SMILES notation for 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid?
The canonical SMILES for 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid is COC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid?
The InChIKey is FTZQCXSMUSZHJK-WUKNDPDISA-N. The full InChI is InChI=1S/C13H18N4O4/c1-12(8-14,6-4-10(18)19)16-17-13(2,9-15)7-5-11(20)21-3/h4-7H2,1-3H3,(H,18,19)/b17-16+.
What are the key properties of 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid?
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid is sourced from PubChem (CID 90190970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).