3-(hydroxymethyl)azetidine-3-carbonitrile

C5H8N2O — CID 83854164

IUPAC3-(hydroxymethyl)azetidine-3-carbonitrile
SMILESN#CC1(CO)CNC1
InChIInChI=1S/C5H8N2O/c6-1-5(4-8)2-7-3-5/h7-8H,2-4H2
InChIKeyQCZALUQWEWEEIP-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.91
Rot. Bonds1

About 3-(hydroxymethyl)azetidine-3-carbonitrile

3-(hydroxymethyl)azetidine-3-carbonitrile (PubChem CID 83854164) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-(hydroxymethyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)azetidine-3-carbonitrile
PubChem CID83854164
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name3-(hydroxymethyl)azetidine-3-carbonitrile
SMILESN#CC1(CO)CNC1
InChIInChI=1S/C5H8N2O/c6-1-5(4-8)2-7-3-5/h7-8H,2-4H2
InChIKeyQCZALUQWEWEEIP-UHFFFAOYSA-N
XLogP-0.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)azetidine-3-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)azetidine-3-carbonitrile (CID 83854164) is 3-(hydroxymethyl)azetidine-3-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)azetidine-3-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)azetidine-3-carbonitrile is N#CC1(CO)CNC1.
What is the InChIKey of 3-(hydroxymethyl)azetidine-3-carbonitrile?
The InChIKey is QCZALUQWEWEEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c6-1-5(4-8)2-7-3-5/h7-8H,2-4H2.
What are the key properties of 3-(hydroxymethyl)azetidine-3-carbonitrile?
3-(hydroxymethyl)azetidine-3-carbonitrile has a molecular weight of 112.13 g/mol, XLogP of -0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)azetidine-3-carbonitrile is sourced from PubChem (CID 83854164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).