3-isocyanooxolane

C5H7NO — CID 82650921

IUPAC3-isocyanooxolane
SMILES[C-]#[N+]C1CCOC1
InChIInChI=1S/C5H7NO/c1-6-5-2-3-7-4-5/h5H,2-4H2
InChIKeyQSVWFJLAPFEZBE-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.69
Rot. Bonds

About 3-isocyanooxolane

3-isocyanooxolane (PubChem CID 82650921) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 3-isocyanooxolane.

Molecular Properties

Compound Name3-isocyanooxolane
PubChem CID82650921
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name3-isocyanooxolane
SMILES[C-]#[N+]C1CCOC1
InChIInChI=1S/C5H7NO/c1-6-5-2-3-7-4-5/h5H,2-4H2
InChIKeyQSVWFJLAPFEZBE-UHFFFAOYSA-N
XLogP0.69
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-nitrosooxolane
CID 129110439
[(3S)-oxolan-3-yl]azanium
CID 40602812
(3S)-3-chlorooxolane
CID 86312343
(3S)-3-methyloxolane
CID 7857636
3-isocyanooxan-4-one
CID 155643097
(3S)-3-[(2R)-oxiran-2-yl]oxolane
CID 94590793
(3R)-oxolan-3-ol;hydrochloride
CID 101043602
3-(oxolan-3-yloxy)oxolane
CID 57449306
(3S)-3-[(3S)-oxolan-3-yl]oxyoxolane
CID 142760220
(3S)-3-(2,2-dimethylpropyl)oxolane
CID 139100718
(3S)-oxolane-3-sulfonic acid
CID 151710513
4-methyloxane
CID 91181599

Frequently Asked Questions

What is the IUPAC name of 3-isocyanooxolane?
The IUPAC name of 3-isocyanooxolane (CID 82650921) is 3-isocyanooxolane.
What is the SMILES notation for 3-isocyanooxolane?
The canonical SMILES for 3-isocyanooxolane is [C-]#[N+]C1CCOC1.
What is the InChIKey of 3-isocyanooxolane?
The InChIKey is QSVWFJLAPFEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-6-5-2-3-7-4-5/h5H,2-4H2.
What are the key properties of 3-isocyanooxolane?
3-isocyanooxolane has a molecular weight of 97.12 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanooxolane is sourced from PubChem (CID 82650921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).