2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane

C10H14N2O2 — CID 159041291

IUPAC2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane
SMILESCN=C=O.O=C=NC1CC2CCC1C2
InChIInChI=1S/C8H11NO.C2H3NO/c10-5-9-8-4-6-1-2-7(8)3-6;1-3-2-4/h6-8H,1-4H2;1H3
InChIKeyJWBZABJWUCCFDQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.46
Rot. Bonds1

About 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane

2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane (PubChem CID 159041291) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane.

Molecular Properties

Compound Name2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane
PubChem CID159041291
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane
SMILESCN=C=O.O=C=NC1CC2CCC1C2
InChIInChI=1S/C8H11NO.C2H3NO/c10-5-9-8-4-6-1-2-7(8)3-6;1-3-2-4/h6-8H,1-4H2;1H3
InChIKeyJWBZABJWUCCFDQ-UHFFFAOYSA-N
XLogP1.46
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.46
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 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane?
The IUPAC name of 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane (CID 159041291) is 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane.
What is the SMILES notation for 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane?
The canonical SMILES for 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane is CN=C=O.O=C=NC1CC2CCC1C2.
What is the InChIKey of 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane?
The InChIKey is JWBZABJWUCCFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C2H3NO/c10-5-9-8-4-6-1-2-7(8)3-6;1-3-2-4/h6-8H,1-4H2;1H3.
What are the key properties of 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane?
2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane has a molecular weight of 194.23 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobicyclo[2.2.1]heptane;methylimino(oxo)methane is sourced from PubChem (CID 159041291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).