1-nitrosoazetidine-3-carbonitrile

C4H5N3O — CID 175679029

IUPAC1-nitrosoazetidine-3-carbonitrile
SMILESN#CC1CN(N=O)C1
InChIInChI=1S/C4H5N3O/c5-1-4-2-7(3-4)6-8/h4H,2-3H2
InChIKeySKKMEKJPAVTVLT-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.12
Rot. Bonds1

About 1-nitrosoazetidine-3-carbonitrile

1-nitrosoazetidine-3-carbonitrile (PubChem CID 175679029) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 1-nitrosoazetidine-3-carbonitrile.

Molecular Properties

Compound Name1-nitrosoazetidine-3-carbonitrile
PubChem CID175679029
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name1-nitrosoazetidine-3-carbonitrile
SMILESN#CC1CN(N=O)C1
InChIInChI=1S/C4H5N3O/c5-1-4-2-7(3-4)6-8/h4H,2-3H2
InChIKeySKKMEKJPAVTVLT-UHFFFAOYSA-N
XLogP0.12
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-nitrosoazetidine-3-carbonitrile?
The IUPAC name of 1-nitrosoazetidine-3-carbonitrile (CID 175679029) is 1-nitrosoazetidine-3-carbonitrile.
What is the SMILES notation for 1-nitrosoazetidine-3-carbonitrile?
The canonical SMILES for 1-nitrosoazetidine-3-carbonitrile is N#CC1CN(N=O)C1.
What is the InChIKey of 1-nitrosoazetidine-3-carbonitrile?
The InChIKey is SKKMEKJPAVTVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O/c5-1-4-2-7(3-4)6-8/h4H,2-3H2.
What are the key properties of 1-nitrosoazetidine-3-carbonitrile?
1-nitrosoazetidine-3-carbonitrile has a molecular weight of 111.10 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosoazetidine-3-carbonitrile is sourced from PubChem (CID 175679029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).