3-methylazetidine-2-carbonitrile

C5H8N2 — CID 163659459

IUPAC3-methylazetidine-2-carbonitrile
SMILESCC1CNC1C#N
InChIInChI=1S/C5H8N2/c1-4-3-7-5(4)2-6/h4-5,7H,3H2,1H3
InChIKeyITDBWASHDOKGPV-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.12
Rot. Bonds

About 3-methylazetidine-2-carbonitrile

3-methylazetidine-2-carbonitrile (PubChem CID 163659459) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 3-methylazetidine-2-carbonitrile.

Molecular Properties

Compound Name3-methylazetidine-2-carbonitrile
PubChem CID163659459
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name3-methylazetidine-2-carbonitrile
SMILESCC1CNC1C#N
InChIInChI=1S/C5H8N2/c1-4-3-7-5(4)2-6/h4-5,7H,3H2,1H3
InChIKeyITDBWASHDOKGPV-UHFFFAOYSA-N
XLogP0.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylazetidine-2-carbonitrile?
The IUPAC name of 3-methylazetidine-2-carbonitrile (CID 163659459) is 3-methylazetidine-2-carbonitrile.
What is the SMILES notation for 3-methylazetidine-2-carbonitrile?
The canonical SMILES for 3-methylazetidine-2-carbonitrile is CC1CNC1C#N.
What is the InChIKey of 3-methylazetidine-2-carbonitrile?
The InChIKey is ITDBWASHDOKGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-4-3-7-5(4)2-6/h4-5,7H,3H2,1H3.
What are the key properties of 3-methylazetidine-2-carbonitrile?
3-methylazetidine-2-carbonitrile has a molecular weight of 96.13 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylazetidine-2-carbonitrile is sourced from PubChem (CID 163659459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).