3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile

C11H20N2O2 — CID 134382344

IUPAC3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile
SMILES[H]/N=C(\C(C)C)C(O)C(C#N)C(O)CCC
InChIInChI=1S/C11H20N2O2/c1-4-5-9(14)8(6-12)11(15)10(13)7(2)3/h7-9,11,13-15H,4-5H2,1-3H3/b13-10+
InChIKeyUBDPMHVTNQLPSR-JLHYYAGUSA-N
MW212.29 g/mol
LogP1.32
Rot. Bonds6

About 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile

3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile (PubChem CID 134382344) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile
PubChem CID134382344
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile
SMILES[H]/N=C(\C(C)C)C(O)C(C#N)C(O)CCC
InChIInChI=1S/C11H20N2O2/c1-4-5-9(14)8(6-12)11(15)10(13)7(2)3/h7-9,11,13-15H,4-5H2,1-3H3/b13-10+
InChIKeyUBDPMHVTNQLPSR-JLHYYAGUSA-N
XLogP1.32
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile?
The IUPAC name of 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile (CID 134382344) is 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile?
The canonical SMILES for 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile is [H]/N=C(\C(C)C)C(O)C(C#N)C(O)CCC.
What is the InChIKey of 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile?
The InChIKey is UBDPMHVTNQLPSR-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-4-5-9(14)8(6-12)11(15)10(13)7(2)3/h7-9,11,13-15H,4-5H2,1-3H3/b13-10+.
What are the key properties of 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile?
3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile has a molecular weight of 212.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxybutyl)-4-imino-5-methylhexanenitrile is sourced from PubChem (CID 134382344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).