1,1-bis(isocyanatomethyl)cyclobutane

C8H10N2O2 — CID 20575619

IUPAC1,1-bis(isocyanatomethyl)cyclobutane
SMILESO=C=NCC1(CN=C=O)CCC1
InChIInChI=1S/C8H10N2O2/c11-6-9-4-8(2-1-3-8)5-10-7-12/h1-5H2
InChIKeyMZLFZARIWXUTLX-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.83
Rot. Bonds4

About 1,1-bis(isocyanatomethyl)cyclobutane

1,1-bis(isocyanatomethyl)cyclobutane (PubChem CID 20575619) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,1-bis(isocyanatomethyl)cyclobutane.

Molecular Properties

Compound Name1,1-bis(isocyanatomethyl)cyclobutane
PubChem CID20575619
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1,1-bis(isocyanatomethyl)cyclobutane
SMILESO=C=NCC1(CN=C=O)CCC1
InChIInChI=1S/C8H10N2O2/c11-6-9-4-8(2-1-3-8)5-10-7-12/h1-5H2
InChIKeyMZLFZARIWXUTLX-UHFFFAOYSA-N
XLogP0.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1-bis(isocyanatomethyl)cyclobutane?
The IUPAC name of 1,1-bis(isocyanatomethyl)cyclobutane (CID 20575619) is 1,1-bis(isocyanatomethyl)cyclobutane.
What is the SMILES notation for 1,1-bis(isocyanatomethyl)cyclobutane?
The canonical SMILES for 1,1-bis(isocyanatomethyl)cyclobutane is O=C=NCC1(CN=C=O)CCC1.
What is the InChIKey of 1,1-bis(isocyanatomethyl)cyclobutane?
The InChIKey is MZLFZARIWXUTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-6-9-4-8(2-1-3-8)5-10-7-12/h1-5H2.
What are the key properties of 1,1-bis(isocyanatomethyl)cyclobutane?
1,1-bis(isocyanatomethyl)cyclobutane has a molecular weight of 166.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(isocyanatomethyl)cyclobutane is sourced from PubChem (CID 20575619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).