2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile

C10H17NO2 — CID 103376437

IUPAC2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile
SMILESCCC(C#N)(OCCCO)C1CC1
InChIInChI=1S/C10H17NO2/c1-2-10(8-11,9-4-5-9)13-7-3-6-12/h9,12H,2-7H2,1H3
InChIKeyVLXHGAYNALDQAZ-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.47
Rot. Bonds6

About 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile

2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile (PubChem CID 103376437) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile
PubChem CID103376437
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile
SMILESCCC(C#N)(OCCCO)C1CC1
InChIInChI=1S/C10H17NO2/c1-2-10(8-11,9-4-5-9)13-7-3-6-12/h9,12H,2-7H2,1H3
InChIKeyVLXHGAYNALDQAZ-UHFFFAOYSA-N
XLogP1.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile?
The IUPAC name of 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile (CID 103376437) is 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile is CCC(C#N)(OCCCO)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile?
The InChIKey is VLXHGAYNALDQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-10(8-11,9-4-5-9)13-7-3-6-12/h9,12H,2-7H2,1H3.
What are the key properties of 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile?
2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile has a molecular weight of 183.25 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3-hydroxypropoxy)butanenitrile is sourced from PubChem (CID 103376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).