1-isocyanato-1-(5-isocyanatopentyl)cyclobutane

C11H16N2O2 — CID 23179085

IUPAC1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
SMILESO=C=NCCCCCC1(N=C=O)CCC1
InChIInChI=1S/C11H16N2O2/c14-9-12-8-3-1-2-5-11(13-10-15)6-4-7-11/h1-8H2
InChIKeyIDGVWKRBEADUCU-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.14
Rot. Bonds7

About 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane

1-isocyanato-1-(5-isocyanatopentyl)cyclobutane (PubChem CID 23179085) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane.

Molecular Properties

Compound Name1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
PubChem CID23179085
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-isocyanato-1-(5-isocyanatopentyl)cyclobutane
SMILESO=C=NCCCCCC1(N=C=O)CCC1
InChIInChI=1S/C11H16N2O2/c14-9-12-8-3-1-2-5-11(13-10-15)6-4-7-11/h1-8H2
InChIKeyIDGVWKRBEADUCU-UHFFFAOYSA-N
XLogP2.14
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane?
The IUPAC name of 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane (CID 23179085) is 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane.
What is the SMILES notation for 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane?
The canonical SMILES for 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane is O=C=NCCCCCC1(N=C=O)CCC1.
What is the InChIKey of 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane?
The InChIKey is IDGVWKRBEADUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c14-9-12-8-3-1-2-5-11(13-10-15)6-4-7-11/h1-8H2.
What are the key properties of 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane?
1-isocyanato-1-(5-isocyanatopentyl)cyclobutane has a molecular weight of 208.26 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-(5-isocyanatopentyl)cyclobutane is sourced from PubChem (CID 23179085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).