2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile

C8H14N2O2 — CID 130671976

IUPAC2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(O)(CO)CC1
InChIInChI=1S/C8H14N2O2/c9-3-6-10-4-1-8(12,7-11)2-5-10/h11-12H,1-2,4-7H2
InChIKeyVCZDFSBZMQDKAH-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.67
Rot. Bonds2

About 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile

2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile (PubChem CID 130671976) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile
PubChem CID130671976
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(O)(CO)CC1
InChIInChI=1S/C8H14N2O2/c9-3-6-10-4-1-8(12,7-11)2-5-10/h11-12H,1-2,4-7H2
InChIKeyVCZDFSBZMQDKAH-UHFFFAOYSA-N
XLogP-0.67
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile (CID 130671976) is 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile is N#CCN1CCC(O)(CO)CC1.
What is the InChIKey of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile?
The InChIKey is VCZDFSBZMQDKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c9-3-6-10-4-1-8(12,7-11)2-5-10/h11-12H,1-2,4-7H2.
What are the key properties of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile?
2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile has a molecular weight of 170.21 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 130671976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).