1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane

C21H34N2O2 — CID 87672812

IUPAC1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCCCCCCCCC12CCC(CC1CCN=C=O)C2
InChIInChI=1S/C21H34N2O2/c24-17-22-13-8-6-4-2-1-3-5-7-11-21-12-9-19(16-21)15-20(21)10-14-23-18-25/h19-20H,1-16H2
InChIKeyHFJXBRPXOKSPNI-UHFFFAOYSA-N
MW346.52 g/mol
LogP5.37
Rot. Bonds14

About 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane

1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane (PubChem CID 87672812) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane
PubChem CID87672812
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCCCCCCCCC12CCC(CC1CCN=C=O)C2
InChIInChI=1S/C21H34N2O2/c24-17-22-13-8-6-4-2-1-3-5-7-11-21-12-9-19(16-21)15-20(21)10-14-23-18-25/h19-20H,1-16H2
InChIKeyHFJXBRPXOKSPNI-UHFFFAOYSA-N
XLogP5.37
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane (CID 87672812) is 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane is O=C=NCCCCCCCCCCC12CCC(CC1CCN=C=O)C2.
What is the InChIKey of 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
The InChIKey is HFJXBRPXOKSPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c24-17-22-13-8-6-4-2-1-3-5-7-11-21-12-9-19(16-21)15-20(21)10-14-23-18-25/h19-20H,1-16H2.
What are the key properties of 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane?
1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane has a molecular weight of 346.52 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-isocyanatodecyl)-2-(2-isocyanatoethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 87672812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).