butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid

C12H21N3O4 — CID 175005242

IUPACbutanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
SMILESCC(C)(/N=N/C(C)(C)C(=O)O)C(=O)O.CCCC#N
InChIInChI=1S/C8H14N2O4.C4H7N/c1-7(2,5(11)12)9-10-8(3,4)6(13)14;1-2-3-4-5/h1-4H3,(H,11,12)(H,13,14);2-3H2,1H3/b10-9+;
InChIKeyLRNZYGBDTUGVTL-RRABGKBLSA-N
MW271.32 g/mol
LogP2.48
Rot. Bonds5

About butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid

butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid (PubChem CID 175005242) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Namebutanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
PubChem CID175005242
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Namebutanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
SMILESCC(C)(/N=N/C(C)(C)C(=O)O)C(=O)O.CCCC#N
InChIInChI=1S/C8H14N2O4.C4H7N/c1-7(2,5(11)12)9-10-8(3,4)6(13)14;1-2-3-4-5/h1-4H3,(H,11,12)(H,13,14);2-3H2,1H3/b10-9+;
InChIKeyLRNZYGBDTUGVTL-RRABGKBLSA-N
XLogP2.48
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

butanenitrile;ethane
CID 91457061
alumane;butanenitrile
CID 174728323
2-(3-cyanopropylamino)-2-methylpropanoic acid
CID 65264120
2-(2-carboxybutan-2-yldiazenyl)-2,3,3-trimethylbutanoic acid;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
CID 175812572
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid
CID 86595156
2-[[1-(1-ethoxyethoxy)-2-methyl-1-oxopropan-2-yl]diazenyl]-2-methylpropanoic acid
CID 59010826
2-(cyanomethyl)-2-propylpentanoic acid
CID 144903309
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821162
propyl 5-cyano-3-[(5-cyano-1-oxo-1-propoxypentan-3-yl)diazenyl]pentanoate
CID 101276005
(2S)-2-amino-3-cyano-2-methylpropanoic acid
CID 45086571
butanenitrile;(E)-but-1-en-1-ol
CID 22002698

Frequently Asked Questions

What is the IUPAC name of butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid?
The IUPAC name of butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid (CID 175005242) is butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid.
What is the SMILES notation for butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid?
The canonical SMILES for butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid is CC(C)(/N=N/C(C)(C)C(=O)O)C(=O)O.CCCC#N.
What is the InChIKey of butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid?
The InChIKey is LRNZYGBDTUGVTL-RRABGKBLSA-N. The full InChI is InChI=1S/C8H14N2O4.C4H7N/c1-7(2,5(11)12)9-10-8(3,4)6(13)14;1-2-3-4-5/h1-4H3,(H,11,12)(H,13,14);2-3H2,1H3/b10-9+;.
What are the key properties of butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid?
butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid is sourced from PubChem (CID 175005242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).