2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid

C12H19N3O4 — CID 86595156

IUPAC2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid
SMILESCC(C)(C)/N=N/C(CCCC#N)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-11(2,3)14-15-12(10(18)19,8-9(16)17)6-4-5-7-13/h4-6,8H2,1-3H3,(H,16,17)(H,18,19)/b15-14+
InChIKeyDVNNAECXGVACPT-CCEZHUSRSA-N
MW269.30 g/mol
LogP2.23
Rot. Bonds7

About 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid

2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid (PubChem CID 86595156) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid.

Molecular Properties

Compound Name2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid
PubChem CID86595156
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid
SMILESCC(C)(C)/N=N/C(CCCC#N)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-11(2,3)14-15-12(10(18)19,8-9(16)17)6-4-5-7-13/h4-6,8H2,1-3H3,(H,16,17)(H,18,19)/b15-14+
InChIKeyDVNNAECXGVACPT-CCEZHUSRSA-N
XLogP2.23
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5-methylhexanenitrile
CID 19885706
butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
CID 175005242
2-(3-cyanopropylamino)-2-methylpropanoic acid
CID 65264120
(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
CID 130921838
3,3-dichlorobutanoic acid
CID 56997062
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
4-[(4-cyano-2,2-dimethylbutyl)carbamoylamino]butanoic acid
CID 122014373
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765234
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
N-(3-cyanopropyl)-3,4,4-trimethylpentanamide
CID 63832913

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid?
The IUPAC name of 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid (CID 86595156) is 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid.
What is the SMILES notation for 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid?
The canonical SMILES for 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid is CC(C)(C)/N=N/C(CCCC#N)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid?
The InChIKey is DVNNAECXGVACPT-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-11(2,3)14-15-12(10(18)19,8-9(16)17)6-4-5-7-13/h4-6,8H2,1-3H3,(H,16,17)(H,18,19)/b15-14+.
What are the key properties of 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid?
2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid has a molecular weight of 269.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid is sourced from PubChem (CID 86595156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).