2-(1-tert-butylazetidin-3-ylidene)acetonitrile

C9H14N2 — CID 53406312

IUPAC2-(1-tert-butylazetidin-3-ylidene)acetonitrile
SMILESCC(C)(C)N1CC(=CC#N)C1
InChIInChI=1S/C9H14N2/c1-9(2,3)11-6-8(7-11)4-5-10/h4H,6-7H2,1-3H3
InChIKeyVAJZECVZAVYNGL-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.55
Rot. Bonds

About 2-(1-tert-butylazetidin-3-ylidene)acetonitrile

2-(1-tert-butylazetidin-3-ylidene)acetonitrile (PubChem CID 53406312) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-(1-tert-butylazetidin-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1-tert-butylazetidin-3-ylidene)acetonitrile
PubChem CID53406312
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name2-(1-tert-butylazetidin-3-ylidene)acetonitrile
SMILESCC(C)(C)N1CC(=CC#N)C1
InChIInChI=1S/C9H14N2/c1-9(2,3)11-6-8(7-11)4-5-10/h4H,6-7H2,1-3H3
InChIKeyVAJZECVZAVYNGL-UHFFFAOYSA-N
XLogP1.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylazetidin-3-ylidene)acetonitrile?
The IUPAC name of 2-(1-tert-butylazetidin-3-ylidene)acetonitrile (CID 53406312) is 2-(1-tert-butylazetidin-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(1-tert-butylazetidin-3-ylidene)acetonitrile?
The canonical SMILES for 2-(1-tert-butylazetidin-3-ylidene)acetonitrile is CC(C)(C)N1CC(=CC#N)C1.
What is the InChIKey of 2-(1-tert-butylazetidin-3-ylidene)acetonitrile?
The InChIKey is VAJZECVZAVYNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-9(2,3)11-6-8(7-11)4-5-10/h4H,6-7H2,1-3H3.
What are the key properties of 2-(1-tert-butylazetidin-3-ylidene)acetonitrile?
2-(1-tert-butylazetidin-3-ylidene)acetonitrile has a molecular weight of 150.22 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylazetidin-3-ylidene)acetonitrile is sourced from PubChem (CID 53406312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).