2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate

C12H14N4O4-2 — CID 19816669

IUPAC2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate
SMILESCC(C#N)CC(/N=N/C(CC(C)C#N)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-7(5-13)3-9(11(17)18)15-16-10(12(19)20)4-8(2)6-14/h7-10H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-2/b16-15+
InChIKeyPTZRYAAOQPNAKU-FOCLMDBBSA-L
MW278.27 g/mol
LogP-1.22
Rot. Bonds8

About 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate

2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate (PubChem CID 19816669) has the molecular formula C12H14N4O4-2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate.

Molecular Properties

Compound Name2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate
PubChem CID19816669
Molecular FormulaC12H14N4O4-2
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate
SMILESCC(C#N)CC(/N=N/C(CC(C)C#N)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H16N4O4/c1-7(5-13)3-9(11(17)18)15-16-10(12(19)20)4-8(2)6-14/h7-10H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-2/b16-15+
InChIKeyPTZRYAAOQPNAKU-FOCLMDBBSA-L
XLogP-1.22
TPSA152.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid
CID 140867301
(2S)-2,4-dimethylpentanenitrile
CID 121493485
(2S,4R)-4-bromo-2-methylpentanenitrile
CID 124509329
sodium (2S)-4-methyl-2-nitrosopentanoate
CID 141230508
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
2-cyanopropyl acetate
CID 86172500
4-cyanopentanethioic S-acid
CID 118621202
ethyl 4-cyano-2-(trifluoromethyl)pentanoate
CID 174752311
3-cyano-N-propan-2-ylbutanamide
CID 82111212
2,4-dimethyl-5-(2-methylpropyldiazenyl)pentanenitrile
CID 57105762
calcium;bis(2-hydroxypropanoate);pentahydrate
CID 12598284

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate?
The IUPAC name of 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate (CID 19816669) is 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate.
What is the SMILES notation for 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate?
The canonical SMILES for 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate is CC(C#N)CC(/N=N/C(CC(C)C#N)C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate?
The InChIKey is PTZRYAAOQPNAKU-FOCLMDBBSA-L. The full InChI is InChI=1S/C12H16N4O4/c1-7(5-13)3-9(11(17)18)15-16-10(12(19)20)4-8(2)6-14/h7-10H,3-4H2,1-2H3,(H,17,18)(H,19,20)/p-2/b16-15+.
What are the key properties of 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate?
2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate has a molecular weight of 278.27 g/mol, XLogP of -1.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxylato-3-cyanobutyl)diazenyl]-4-cyanopentanoate is sourced from PubChem (CID 19816669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).