amino 2-cyano-2-methylhexanoate

C8H14N2O2 — CID 175343745

IUPACamino 2-cyano-2-methylhexanoate
SMILESCCCCC(C)(C#N)C(=O)ON
InChIInChI=1S/C8H14N2O2/c1-3-4-5-8(2,6-9)7(11)12-10/h3-5,10H2,1-2H3
InChIKeyHOFHKCVZUBLNOY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds4

About amino 2-cyano-2-methylhexanoate

amino 2-cyano-2-methylhexanoate (PubChem CID 175343745) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is amino 2-cyano-2-methylhexanoate.

Molecular Properties

Compound Nameamino 2-cyano-2-methylhexanoate
PubChem CID175343745
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameamino 2-cyano-2-methylhexanoate
SMILESCCCCC(C)(C#N)C(=O)ON
InChIInChI=1S/C8H14N2O2/c1-3-4-5-8(2,6-9)7(11)12-10/h3-5,10H2,1-2H3
InChIKeyHOFHKCVZUBLNOY-UHFFFAOYSA-N
XLogP1.12
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-methyldecanoate
CID 18931635
2-acetyl-2-methyldecanenitrile
CID 65395667
2-cyano-2-methyldecanoic acid
CID 22420429
ethyl 6-acetylsulfanyl-2-cyano-2-methylhexanoate
CID 117060139
2-amino-2-cyanohexanamide
CID 174604442
ethyl 2-cyano-2-methyl-6-phenylhexanoate
CID 114334174
amino (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 87372204
2-hydroxy-2-methylhexanenitrile
CID 10942429
butyl 4-cyano-4-methylpentanoate
CID 123643608
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
ethyl 2-bromo-2-cyanooctanoate
CID 154102932
ethyl (2R)-2-cyano-2-fluorodecanoate
CID 125471254

Frequently Asked Questions

What is the IUPAC name of amino 2-cyano-2-methylhexanoate?
The IUPAC name of amino 2-cyano-2-methylhexanoate (CID 175343745) is amino 2-cyano-2-methylhexanoate.
What is the SMILES notation for amino 2-cyano-2-methylhexanoate?
The canonical SMILES for amino 2-cyano-2-methylhexanoate is CCCCC(C)(C#N)C(=O)ON.
What is the InChIKey of amino 2-cyano-2-methylhexanoate?
The InChIKey is HOFHKCVZUBLNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-4-5-8(2,6-9)7(11)12-10/h3-5,10H2,1-2H3.
What are the key properties of amino 2-cyano-2-methylhexanoate?
amino 2-cyano-2-methylhexanoate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-cyano-2-methylhexanoate is sourced from PubChem (CID 175343745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).