3-isocyanooxan-4-one

C6H7NO2 — CID 155643097

IUPAC3-isocyanooxan-4-one
SMILES[C-]#[N+]C1COCCC1=O
InChIInChI=1S/C6H7NO2/c1-7-5-4-9-3-2-6(5)8/h5H,2-4H2
InChIKeyTYVHHBAUMRCOFU-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.26
Rot. Bonds

About 3-isocyanooxan-4-one

3-isocyanooxan-4-one (PubChem CID 155643097) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-isocyanooxan-4-one.

Molecular Properties

Compound Name3-isocyanooxan-4-one
PubChem CID155643097
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3-isocyanooxan-4-one
SMILES[C-]#[N+]C1COCCC1=O
InChIInChI=1S/C6H7NO2/c1-7-5-4-9-3-2-6(5)8/h5H,2-4H2
InChIKeyTYVHHBAUMRCOFU-UHFFFAOYSA-N
XLogP0.26
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanooxan-4-one?
The IUPAC name of 3-isocyanooxan-4-one (CID 155643097) is 3-isocyanooxan-4-one.
What is the SMILES notation for 3-isocyanooxan-4-one?
The canonical SMILES for 3-isocyanooxan-4-one is [C-]#[N+]C1COCCC1=O.
What is the InChIKey of 3-isocyanooxan-4-one?
The InChIKey is TYVHHBAUMRCOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-7-5-4-9-3-2-6(5)8/h5H,2-4H2.
What are the key properties of 3-isocyanooxan-4-one?
3-isocyanooxan-4-one has a molecular weight of 125.13 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanooxan-4-one is sourced from PubChem (CID 155643097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).