4-isocyanato-1-methylpyrrolidin-2-one

C6H8N2O2 — CID 55269444

IUPAC4-isocyanato-1-methylpyrrolidin-2-one
SMILESCN1CC(N=C=O)CC1=O
InChIInChI=1S/C6H8N2O2/c1-8-3-5(7-4-9)2-6(8)10/h5H,2-3H2,1H3
InChIKeyUWGNYPBWBGDNRJ-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.45
Rot. Bonds1

About 4-isocyanato-1-methylpyrrolidin-2-one

4-isocyanato-1-methylpyrrolidin-2-one (PubChem CID 55269444) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-isocyanato-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-isocyanato-1-methylpyrrolidin-2-one
PubChem CID55269444
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name4-isocyanato-1-methylpyrrolidin-2-one
SMILESCN1CC(N=C=O)CC1=O
InChIInChI=1S/C6H8N2O2/c1-8-3-5(7-4-9)2-6(8)10/h5H,2-3H2,1H3
InChIKeyUWGNYPBWBGDNRJ-UHFFFAOYSA-N
XLogP-0.45
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-methylpyrrolidin-2-one?
The IUPAC name of 4-isocyanato-1-methylpyrrolidin-2-one (CID 55269444) is 4-isocyanato-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-isocyanato-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-isocyanato-1-methylpyrrolidin-2-one is CN1CC(N=C=O)CC1=O.
What is the InChIKey of 4-isocyanato-1-methylpyrrolidin-2-one?
The InChIKey is UWGNYPBWBGDNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-8-3-5(7-4-9)2-6(8)10/h5H,2-3H2,1H3.
What are the key properties of 4-isocyanato-1-methylpyrrolidin-2-one?
4-isocyanato-1-methylpyrrolidin-2-one has a molecular weight of 140.14 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-methylpyrrolidin-2-one is sourced from PubChem (CID 55269444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).