2-isocyanatobicyclo[2.2.1]heptane

C8H11NO — CID 12614301

IUPAC2-isocyanatobicyclo[2.2.1]heptane
SMILESO=C=NC1CC2CCC1C2
InChIInChI=1S/C8H11NO/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
InChIKeyHQTBWWAAVGMMRU-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.51
Rot. Bonds1

About 2-isocyanatobicyclo[2.2.1]heptane

2-isocyanatobicyclo[2.2.1]heptane (PubChem CID 12614301) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-isocyanatobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-isocyanatobicyclo[2.2.1]heptane
PubChem CID12614301
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-isocyanatobicyclo[2.2.1]heptane
SMILESO=C=NC1CC2CCC1C2
InChIInChI=1S/C8H11NO/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
InChIKeyHQTBWWAAVGMMRU-UHFFFAOYSA-N
XLogP1.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]hept-2-yl isothiocyanate
CID 86759
(1S,2S,4R)-2-isothiocyanatobicyclo[2.2.1]heptane
CID 11869712
Norbornanediisocyanate
CID 22239392
Bicyclo[2.2.1]heptane, 2-isothiocyanato-, endo-
CID 56990568
rel-(1R,2R,4S)-2-Isothiocyanatobicyclo[2.2.1]heptane
CID 40458297
2,6-Diisocyanatobicyclo[2.2.1]heptane
CID 21989145
2,5-Diisocyanatobicyclo[2.2.1]heptane
CID 22728339
2,3-Diisocyanatobicyclo[2.2.1]heptane
CID 23434500
(2S)-2-isothiocyanatobicyclo[2.2.1]heptane
CID 45052144
2,2-Diisocyanatobicyclo[2.2.1]heptane
CID 57515138
(1S)-2-isothiocyanatobicyclo[2.2.1]heptane
CID 87456812
3-Isocyanato-1-(2-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 88108772

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatobicyclo[2.2.1]heptane?
The IUPAC name of 2-isocyanatobicyclo[2.2.1]heptane (CID 12614301) is 2-isocyanatobicyclo[2.2.1]heptane.
What is the SMILES notation for 2-isocyanatobicyclo[2.2.1]heptane?
The canonical SMILES for 2-isocyanatobicyclo[2.2.1]heptane is O=C=NC1CC2CCC1C2.
What is the InChIKey of 2-isocyanatobicyclo[2.2.1]heptane?
The InChIKey is HQTBWWAAVGMMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2.
What are the key properties of 2-isocyanatobicyclo[2.2.1]heptane?
2-isocyanatobicyclo[2.2.1]heptane has a molecular weight of 137.18 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatobicyclo[2.2.1]heptane is sourced from PubChem (CID 12614301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).